3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile

C43H43NO — CID 129054578

IUPAC3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile
SMILESN#Cc1cc(C2=CCCC(C3=CCC(C4=CCCC(c5ccccc5)=C4O)C=C3)C2)cc(C2CCCC(c3ccccc3)C2)c1
InChIInChI=1S/C43H43NO/c44-29-30-24-39(37-16-7-14-35(26-37)31-10-3-1-4-11-31)28-40(25-30)38-17-8-15-36(27-38)32-20-22-34(23-21-32)42-19-9-18-41(43(42)45)33-12-5-2-6-13-33/h1-6,10-13,17,19-22,24-25,28,34-37,45H,7-9,14-16,18,23,26-27H2
InChIKeyIBALIWRSAHAEBY-UHFFFAOYSA-N
MW589.82 g/mol
LogP11.38
Rot. Bonds6

About 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile

3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile (PubChem CID 129054578) has the molecular formula C43H43NO and a molecular weight of 589.82 g/mol. Its IUPAC name is 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile
PubChem CID129054578
Molecular FormulaC43H43NO
Molecular Weight589.82 g/mol
Exact Mass589.33
IUPAC Name3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile
SMILESN#Cc1cc(C2=CCCC(C3=CCC(C4=CCCC(c5ccccc5)=C4O)C=C3)C2)cc(C2CCCC(c3ccccc3)C2)c1
InChIInChI=1S/C43H43NO/c44-29-30-24-39(37-16-7-14-35(26-37)31-10-3-1-4-11-31)28-40(25-30)38-17-8-15-36(27-38)32-20-22-34(23-21-32)42-19-9-18-41(43(42)45)33-12-5-2-6-13-33/h1-6,10-13,17,19-22,24-25,28,34-37,45H,7-9,14-16,18,23,26-27H2
InChIKeyIBALIWRSAHAEBY-UHFFFAOYSA-N
XLogP11.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile with MolForge

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Related Compounds

cyclohexen-1-ylbenzene;cyclohex-2-en-1-ylbenzene;cyclohex-3-en-1-ylbenzene;ethane
CID 158943927
acetonitrile;cyclohexylbenzene
CID 141289539
(1S)-3-phenylcyclohexane-1-carbaldehyde
CID 57073826
4-[3-(4-methoxy-3-phenylphenyl)cyclohex-3-en-1-yl]-2-(3-methylcyclohexa-1,5-dien-1-yl)phenol
CID 126734953
(5E)-6-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-[4-[4-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2,3,4-tetrahydropyridin-5-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,3,4,7,8-hexahydroazocine
CID 167119130
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
(1R)-3-phenylcyclohex-3-en-1-amine
CID 175905363
(5-methylcyclohexen-1-yl)benzene
CID 56998306
(3-phenylcyclohex-3-en-1-yl)methanol
CID 15185954
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 135247181
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
2-[10-(5-phenylcyclohexen-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
CID 155028341

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile?
The IUPAC name of 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile (CID 129054578) is 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile.
What is the SMILES notation for 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile?
The canonical SMILES for 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile is N#Cc1cc(C2=CCCC(C3=CCC(C4=CCCC(c5ccccc5)=C4O)C=C3)C2)cc(C2CCCC(c3ccccc3)C2)c1.
What is the InChIKey of 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile?
The InChIKey is IBALIWRSAHAEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO/c44-29-30-24-39(37-16-7-14-35(26-37)31-10-3-1-4-11-31)28-40(25-30)38-17-8-15-36(27-38)32-20-22-34(23-21-32)42-19-9-18-41(43(42)45)33-12-5-2-6-13-33/h1-6,10-13,17,19-22,24-25,28,34-37,45H,7-9,14-16,18,23,26-27H2.
What are the key properties of 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile?
3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile has a molecular weight of 589.82 g/mol, XLogP of 11.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(6-hydroxy-5-phenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]-5-(3-phenylcyclohexyl)benzonitrile is sourced from PubChem (CID 129054578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).