15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one

C43H34O — CID 22295690

IUPAC15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one
SMILESCC12C(=C(c3ccccc3)c3ccccc3)C(C)(c3ccccc31)C1C3C(=O)C(C(c4ccccc4)=C3c3ccccc3)C12
InChIInChI=1S/C43H34O/c1-42-31-25-15-16-26-32(31)43(2,41(42)33(27-17-7-3-8-18-27)28-19-9-4-10-20-28)39-37-35(30-23-13-6-14-24-30)34(29-21-11-5-12-22-29)36(38(39)42)40(37)44/h3-26,36-39H,1-2H3
InChIKeyNEBUEPJMIHCOCK-UHFFFAOYSA-N
MW566.74 g/mol
LogP9.40
Rot. Bonds4

About 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one

15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one (PubChem CID 22295690) has the molecular formula C43H34O and a molecular weight of 566.74 g/mol. Its IUPAC name is 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one.

Molecular Properties

Compound Name15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one
PubChem CID22295690
Molecular FormulaC43H34O
Molecular Weight566.74 g/mol
Exact Mass566.26
IUPAC Name15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one
SMILESCC12C(=C(c3ccccc3)c3ccccc3)C(C)(c3ccccc31)C1C3C(=O)C(C(c4ccccc4)=C3c3ccccc3)C12
InChIInChI=1S/C43H34O/c1-42-31-25-15-16-26-32(31)43(2,41(42)33(27-17-7-3-8-18-27)28-19-9-4-10-20-28)39-37-35(30-23-13-6-14-24-30)34(29-21-11-5-12-22-29)36(38(39)42)40(37)44/h3-26,36-39H,1-2H3
InChIKeyNEBUEPJMIHCOCK-UHFFFAOYSA-N
XLogP9.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(15S,16R)-1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-diol
CID 125495959
(1R,2S,6S,7R)-4,5,8,9-tetraphenyltricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 98174899
2'-benzhydrylidene-1',7',7'-trimethylspiro[1,3-dihydroindene-2,3'-bicyclo[2.2.1]heptane]
CID 102216951
4-hydroxy-2-methyl-3-phenyl-2H-furan-5-one
CID 13439272
17-(3-acetylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2871716
(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one
CID 139089483
3-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 5046258
4-benzhydrylidene-1-methyl-2,3-diphenylcyclobut-2-en-1-ol
CID 132543149
(1R,9R,17R)-17-benzoyl-1-methyl-8-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-one
CID 139048215
[2-(9,9-dimethylacridin-10-yl)phenyl]-(4-phenylphenyl)methanone
CID 71007112
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
5,5-dimethyl-2-phenyl-1,3-thiazolidin-4-one
CID 130010020

Frequently Asked Questions

What is the IUPAC name of 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one?
The IUPAC name of 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one (CID 22295690) is 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one.
What is the SMILES notation for 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one?
The canonical SMILES for 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one is CC12C(=C(c3ccccc3)c3ccccc3)C(C)(c3ccccc31)C1C3C(=O)C(C(c4ccccc4)=C3c3ccccc3)C12.
What is the InChIKey of 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one?
The InChIKey is NEBUEPJMIHCOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34O/c1-42-31-25-15-16-26-32(31)43(2,41(42)33(27-17-7-3-8-18-27)28-19-9-4-10-20-28)39-37-35(30-23-13-6-14-24-30)34(29-21-11-5-12-22-29)36(38(39)42)40(37)44/h3-26,36-39H,1-2H3.
What are the key properties of 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one?
15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one has a molecular weight of 566.74 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzhydrylidene-1,8-dimethyl-4,5-diphenylpentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-16-one is sourced from PubChem (CID 22295690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).