Molecule FYI-1002491

A

Molecule Summary:

ID: FYI-1002491
Names: 2,6-DI-TERT-BUTYL-4-METHYLPHENOL;
InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

Received at FYIcenter.com on: 2023-04-04

Molecule ID: FYI-1002491 Edit

Molecule Names: 2,6-DI-TERT-BUTYL-4-METHYLPHENOL;

Molecule Structure InChIKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002491
FYIcenter.com

 40 40  0     0  0  0  0  0  0999 V2000
    2.8660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2181    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6401   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
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 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002491-3D
FYIcenter.com

 40 40  0     0  0  0  0  0  0999 V2000
    0.0079   -1.9528   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.6433    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.5969   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1195    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    0.1198   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -0.5887   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    1.4923   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.5146   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    0.3616    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.5297    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -1.5687   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.9923    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.8662   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.2376    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305    2.2009   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    3.6922   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    2.0904   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1046   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.9835   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    0.9949    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -0.1797    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4027   -0.9472    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9732   -1.9611    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9714   -1.3768   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.4879   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -0.3429    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    1.1317    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8759    4.1009    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.2241   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 40  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 15  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
$$$$

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2023-04-26, 406👍, 0💬