2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol

C42H32O3 — CID 142403071

IUPAC2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol
SMILESOc1c(-c2ccccc2-c2ccccc2)c(O)c(-c2ccccc2C2C=CC=CC2)c(O)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/C42H32O3/c43-40-37(34-25-13-10-22-31(34)28-16-4-1-5-17-28)41(44)39(36-27-15-12-24-33(36)30-20-8-3-9-21-30)42(45)38(40)35-26-14-11-23-32(35)29-18-6-2-7-19-29/h1-20,22-27,30,43-45H,21H2
InChIKeyKWMRUHXRRRCXBG-UHFFFAOYSA-N
MW584.72 g/mol
LogP10.74
Rot. Bonds6

About 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol

2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol (PubChem CID 142403071) has the molecular formula C42H32O3 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol
PubChem CID142403071
Molecular FormulaC42H32O3
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC Name2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol
SMILESOc1c(-c2ccccc2-c2ccccc2)c(O)c(-c2ccccc2C2C=CC=CC2)c(O)c1-c1ccccc1-c1ccccc1
InChIInChI=1S/C42H32O3/c43-40-37(34-25-13-10-22-31(34)28-16-4-1-5-17-28)41(44)39(36-27-15-12-24-33(36)30-20-8-3-9-21-30)42(45)38(40)35-26-14-11-23-32(35)29-18-6-2-7-19-29/h1-20,22-27,30,43-45H,21H2
InChIKeyKWMRUHXRRRCXBG-UHFFFAOYSA-N
XLogP10.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol?
The IUPAC name of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol (CID 142403071) is 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol.
What is the SMILES notation for 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol?
The canonical SMILES for 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol is Oc1c(-c2ccccc2-c2ccccc2)c(O)c(-c2ccccc2C2C=CC=CC2)c(O)c1-c1ccccc1-c1ccccc1.
What is the InChIKey of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol?
The InChIKey is KWMRUHXRRRCXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O3/c43-40-37(34-25-13-10-22-31(34)28-16-4-1-5-17-28)41(44)39(36-27-15-12-24-33(36)30-20-8-3-9-21-30)42(45)38(40)35-26-14-11-23-32(35)29-18-6-2-7-19-29/h1-20,22-27,30,43-45H,21H2.
What are the key properties of 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol?
2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol has a molecular weight of 584.72 g/mol, XLogP of 10.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol is sourced from PubChem (CID 142403071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).