(1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione

C47H36O3 — CID 11028683

IUPAC(1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione
SMILESCO[C@@]12C=C(c3ccc(-c4ccccc4)cc3)C(=O)[C@@](C(c3ccccc3)c3ccccc3)(C=C1C(c1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C47H36O3/c1-50-47-31-40(35-29-27-34(28-30-35)33-17-7-2-8-18-33)44(48)46(45(47)49,43(38-23-13-5-14-24-38)39-25-15-6-16-26-39)32-41(47)42(36-19-9-3-10-20-36)37-21-11-4-12-22-37/h2-32,42-43H,1H3/t46-,47-/m0/s1
InChIKeyJYRGWTXYRWVLSR-MVRBIKRMSA-N
MW648.80 g/mol
LogP9.86
Rot. Bonds9

About (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione

(1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione (PubChem CID 11028683) has the molecular formula C47H36O3 and a molecular weight of 648.80 g/mol. Its IUPAC name is (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione.

Molecular Properties

Compound Name(1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione
PubChem CID11028683
Molecular FormulaC47H36O3
Molecular Weight648.80 g/mol
Exact Mass648.27
IUPAC Name(1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione
SMILESCO[C@@]12C=C(c3ccc(-c4ccccc4)cc3)C(=O)[C@@](C(c3ccccc3)c3ccccc3)(C=C1C(c1ccccc1)c1ccccc1)C2=O
InChIInChI=1S/C47H36O3/c1-50-47-31-40(35-29-27-34(28-30-35)33-17-7-2-8-18-33)44(48)46(45(47)49,43(38-23-13-5-14-24-38)39-25-15-6-16-26-39)32-41(47)42(36-19-9-3-10-20-36)37-21-11-4-12-22-37/h2-32,42-43H,1H3/t46-,47-/m0/s1
InChIKeyJYRGWTXYRWVLSR-MVRBIKRMSA-N
XLogP9.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-benzhydrylphenyl)benzene;ethane
CID 159665111
1-[bis(4-methoxyphenyl)methyl]-4-phenylbenzene
CID 134976312
4-(2-hydroxyethyl)-4-methoxy-2-phenylcyclobut-2-en-1-one
CID 10398466
2,2-dimethoxy-4,5-diphenylcyclopent-4-ene-1,3-dione
CID 135004291
4-methoxy-4-methyl-2-phenylcyclopent-2-en-1-one
CID 15525081
4-(4-benzhydrylphenyl)-N,N-diphenylaniline
CID 58782687
N,N-diphenyl-4-[4-[phenyl-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]methyl]phenyl]aniline
CID 118359961
2-methoxy-2-(4-phenylphenyl)acetonitrile
CID 66070699
1-benzhydryl-4-methylbenzene;1,1'-biphenyl;ethane;1-phenylethylbenzene
CID 161255951
(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467
azane;benzhydrylbenzene
CID 70581647
1-phenyl-4-[4-[1-(4-phenylphenyl)ethyl]phenyl]benzene
CID 174323056

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione?
The IUPAC name of (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione (CID 11028683) is (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione.
What is the SMILES notation for (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione?
The canonical SMILES for (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione is CO[C@@]12C=C(c3ccc(-c4ccccc4)cc3)C(=O)[C@@](C(c3ccccc3)c3ccccc3)(C=C1C(c1ccccc1)c1ccccc1)C2=O.
What is the InChIKey of (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione?
The InChIKey is JYRGWTXYRWVLSR-MVRBIKRMSA-N. The full InChI is InChI=1S/C47H36O3/c1-50-47-31-40(35-29-27-34(28-30-35)33-17-7-2-8-18-33)44(48)46(45(47)49,43(38-23-13-5-14-24-38)39-25-15-6-16-26-39)32-41(47)42(36-19-9-3-10-20-36)37-21-11-4-12-22-37/h2-32,42-43H,1H3/t46-,47-/m0/s1.
What are the key properties of (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione?
(1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione has a molecular weight of 648.80 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,6-dibenzhydryl-5-methoxy-3-(4-phenylphenyl)bicyclo[3.2.1]octa-3,6-diene-2,8-dione is sourced from PubChem (CID 11028683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).