2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole

C45H27Br3N6 — CID 90281752

IUPAC2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole
SMILESBrc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(Br)cc4)cc(-c4nc5ccccc5n4-c4ccc(Br)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C45H27Br3N6/c46-31-13-19-34(20-14-31)52-40-10-4-1-7-37(40)49-43(52)28-25-29(44-50-38-8-2-5-11-41(38)53(44)35-21-15-32(47)16-22-35)27-30(26-28)45-51-39-9-3-6-12-42(39)54(45)36-23-17-33(48)18-24-36/h1-27H
InChIKeyWAWSAGGCYFMGJK-UHFFFAOYSA-N
MW891.47 g/mol
LogP12.99
Rot. Bonds6

About 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole

2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole (PubChem CID 90281752) has the molecular formula C45H27Br3N6 and a molecular weight of 891.47 g/mol. Its IUPAC name is 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole.

Molecular Properties

Compound Name2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole
PubChem CID90281752
Molecular FormulaC45H27Br3N6
Molecular Weight891.47 g/mol
Exact Mass887.98
IUPAC Name2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole
SMILESBrc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(Br)cc4)cc(-c4nc5ccccc5n4-c4ccc(Br)cc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C45H27Br3N6/c46-31-13-19-34(20-14-31)52-40-10-4-1-7-37(40)49-43(52)28-25-29(44-50-38-8-2-5-11-41(38)53(44)35-21-15-32(47)16-22-35)27-30(26-28)45-51-39-9-3-6-12-42(39)54(45)36-23-17-33(48)18-24-36/h1-27H
InChIKeyWAWSAGGCYFMGJK-UHFFFAOYSA-N
XLogP12.99
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.47
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole 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 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole?
The IUPAC name of 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole (CID 90281752) is 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole.
What is the SMILES notation for 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole?
The canonical SMILES for 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole is Brc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccc(Br)cc4)cc(-c4nc5ccccc5n4-c4ccc(Br)cc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole?
The InChIKey is WAWSAGGCYFMGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27Br3N6/c46-31-13-19-34(20-14-31)52-40-10-4-1-7-37(40)49-43(52)28-25-29(44-50-38-8-2-5-11-41(38)53(44)35-21-15-32(47)16-22-35)27-30(26-28)45-51-39-9-3-6-12-42(39)54(45)36-23-17-33(48)18-24-36/h1-27H.
What are the key properties of 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole?
2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole has a molecular weight of 891.47 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[1-(4-bromophenyl)benzimidazol-2-yl]phenyl]-1-(4-bromophenyl)benzimidazole is sourced from PubChem (CID 90281752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).