4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one

C31H23NO3 — CID 77461527

IUPAC4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one
SMILESCOc1ccc(-c2cc3c4c(cccc4c2-c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C31H23NO3/c1-34-23-15-11-20(12-16-23)26-19-27-30-25(29(26)21-13-17-24(35-2)18-14-21)9-6-10-28(30)32(31(27)33)22-7-4-3-5-8-22/h3-19H,1-2H3
InChIKeyCNTHBJBRPMLTJZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP7.48
Rot. Bonds5

About 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one

4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one (PubChem CID 77461527) has the molecular formula C31H23NO3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one
PubChem CID77461527
Molecular FormulaC31H23NO3
Molecular Weight457.53 g/mol
Exact Mass457.17
IUPAC Name4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one
SMILESCOc1ccc(-c2cc3c4c(cccc4c2-c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C31H23NO3/c1-34-23-15-11-20(12-16-23)26-19-27-30-25(29(26)21-13-17-24(35-2)18-14-21)9-6-10-28(30)32(31(27)33)22-7-4-3-5-8-22/h3-19H,1-2H3
InChIKeyCNTHBJBRPMLTJZ-UHFFFAOYSA-N
XLogP7.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one (CID 77461527) is 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one is COc1ccc(-c2cc3c4c(cccc4c2-c2ccc(OC)cc2)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one?
The InChIKey is CNTHBJBRPMLTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO3/c1-34-23-15-11-20(12-16-23)26-19-27-30-25(29(26)21-13-17-24(35-2)18-14-21)9-6-10-28(30)32(31(27)33)22-7-4-3-5-8-22/h3-19H,1-2H3.
What are the key properties of 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one?
4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one has a molecular weight of 457.53 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2-one is sourced from PubChem (CID 77461527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).