3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile

C34H16Br2Cl2N2O2 — CID 122377325

IUPAC3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(C(=O)c2ccc(Br)cc2)c(-c2ccccc2Cl)c(-c2ccccc2Cl)c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C34H16Br2Cl2N2O2/c35-21-13-9-19(10-14-21)33(41)31-25(17-39)26(18-40)32(34(42)20-11-15-22(36)16-12-20)30(24-6-2-4-8-28(24)38)29(31)23-5-1-3-7-27(23)37/h1-16H
InChIKeyAQAPKOSPOIGRCW-UHFFFAOYSA-N
MW715.23 g/mol
LogP10.06
Rot. Bonds6

About 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile

3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile (PubChem CID 122377325) has the molecular formula C34H16Br2Cl2N2O2 and a molecular weight of 715.23 g/mol. Its IUPAC name is 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile
PubChem CID122377325
Molecular FormulaC34H16Br2Cl2N2O2
Molecular Weight715.23 g/mol
Exact Mass711.90
IUPAC Name3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(C(=O)c2ccc(Br)cc2)c(-c2ccccc2Cl)c(-c2ccccc2Cl)c1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C34H16Br2Cl2N2O2/c35-21-13-9-19(10-14-21)33(41)31-25(17-39)26(18-40)32(34(42)20-11-15-22(36)16-12-20)30(24-6-2-4-8-28(24)38)29(31)23-5-1-3-7-27(23)37/h1-16H
InChIKeyAQAPKOSPOIGRCW-UHFFFAOYSA-N
XLogP10.06
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.23
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile (CID 122377325) is 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(C(=O)c2ccc(Br)cc2)c(-c2ccccc2Cl)c(-c2ccccc2Cl)c1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile?
The InChIKey is AQAPKOSPOIGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H16Br2Cl2N2O2/c35-21-13-9-19(10-14-21)33(41)31-25(17-39)26(18-40)32(34(42)20-11-15-22(36)16-12-20)30(24-6-2-4-8-28(24)38)29(31)23-5-1-3-7-27(23)37/h1-16H.
What are the key properties of 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile?
3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile has a molecular weight of 715.23 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-bromobenzoyl)-4,5-bis(2-chlorophenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122377325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).