About [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone
[(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone (PubChem CID 118501041) has the molecular formula C91H64O4
and a molecular weight of 1221.51 g/mol. Its IUPAC name is [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone.
Molecular Properties
| Compound Name | [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone |
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| PubChem CID | 118501041 |
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| Molecular Formula | C91H64O4 |
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| Molecular Weight | 1221.51 g/mol |
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| Exact Mass | 1220.48 |
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| IUPAC Name | [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone |
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| SMILES | C=C(c1cccc(-c2ccccc2)c1)c1cccc(-c2cc(C(=O)c3cc(-c4cccc(C(=O)C5=C[C@@](C)(c6ccccc6)CC=C5)c4)cc(-c4cccc(C(=O)c5cccc(-c6ccccc6)c5)c4)c3)cc(-c3cccc(C(=O)c4cccc(-c5ccccc5)c4)c3)c2)c1 |
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| InChI | InChI=1S/C91H64O4/c1-61(65-29-15-31-67(47-65)62-23-7-3-8-24-62)66-30-16-34-70(48-66)80-54-81(71-35-19-40-76(51-71)87(92)74-38-17-32-68(49-74)63-25-9-4-10-26-63)57-84(56-80)90(95)85-58-82(72-36-20-41-77(52-72)88(93)75-39-18-33-69(50-75)64-27-11-5-12-28-64)55-83(59-85)73-37-21-42-78(53-73)89(94)79-43-22-46-91(2,60-79)86-44-13-6-14-45-86/h3-45,47-60H,1,46H2,2H3/t91-/m0/s1 |
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| InChIKey | NTIAKYJWGWUBQU-PDBDOWCPSA-N |
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| XLogP | 22.14 |
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| TPSA | 68.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 95 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1221.51 |
| LogP ≤ 5 | 22.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone?
The IUPAC name of [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone (CID 118501041) is [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone?
The canonical SMILES for [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone is C=C(c1cccc(-c2ccccc2)c1)c1cccc(-c2cc(C(=O)c3cc(-c4cccc(C(=O)C5=C[C@@](C)(c6ccccc6)CC=C5)c4)cc(-c4cccc(C(=O)c5cccc(-c6ccccc6)c5)c4)c3)cc(-c3cccc(C(=O)c4cccc(-c5ccccc5)c4)c3)c2)c1.
What is the InChIKey of [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone?
The InChIKey is NTIAKYJWGWUBQU-PDBDOWCPSA-N. The full InChI is InChI=1S/C91H64O4/c1-61(65-29-15-31-67(47-65)62-23-7-3-8-24-62)66-30-16-34-70(48-66)80-54-81(71-35-19-40-76(51-71)87(92)74-38-17-32-68(49-74)63-25-9-4-10-26-63)57-84(56-80)90(95)85-58-82(72-36-20-41-77(52-72)88(93)75-39-18-33-69(50-75)64-27-11-5-12-28-64)55-83(59-85)73-37-21-42-78(53-73)89(94)79-43-22-46-91(2,60-79)86-44-13-6-14-45-86/h3-45,47-60H,1,46H2,2H3/t91-/m0/s1.
What are the key properties of [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone?
[(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone has a molecular weight of 1221.51 g/mol, XLogP of 22.14, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-3-phenylcyclohexa-1,5-dien-1-yl]-[3-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[3-(3-phenylbenzoyl)phenyl]-5-[3-[1-(3-phenylphenyl)ethenyl]phenyl]benzoyl]phenyl]phenyl]methanone is sourced from PubChem (CID 118501041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).