1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole

C38H34N4O — CID 90644517

IUPAC1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole
SMILESCC(C)C(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C38H34N4O/c1-27(2)36(42-35-20-12-10-18-33(35)40-38(42)29-15-7-4-8-16-29)26-43-31-23-21-30(22-24-31)37-39-32-17-9-11-19-34(32)41(37)25-28-13-5-3-6-14-28/h3-24,27,36H,25-26H2,1-2H3
InChIKeyBFMQTPLBDWZSJH-UHFFFAOYSA-N
MW562.72 g/mol
LogP9.04
Rot. Bonds9

About 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole

1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole (PubChem CID 90644517) has the molecular formula C38H34N4O and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole
PubChem CID90644517
Molecular FormulaC38H34N4O
Molecular Weight562.72 g/mol
Exact Mass562.27
IUPAC Name1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole
SMILESCC(C)C(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
InChIInChI=1S/C38H34N4O/c1-27(2)36(42-35-20-12-10-18-33(35)40-38(42)29-15-7-4-8-16-29)26-43-31-23-21-30(22-24-31)37-39-32-17-9-11-19-34(32)41(37)25-28-13-5-3-6-14-28/h3-24,27,36H,25-26H2,1-2H3
InChIKeyBFMQTPLBDWZSJH-UHFFFAOYSA-N
XLogP9.04
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]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 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole (CID 90644517) is 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole is CC(C)C(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21.
What is the InChIKey of 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole?
The InChIKey is BFMQTPLBDWZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O/c1-27(2)36(42-35-20-12-10-18-33(35)40-38(42)29-15-7-4-8-16-29)26-43-31-23-21-30(22-24-31)37-39-32-17-9-11-19-34(32)41(37)25-28-13-5-3-6-14-28/h3-24,27,36H,25-26H2,1-2H3.
What are the key properties of 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole?
1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole has a molecular weight of 562.72 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[4-[3-methyl-2-(2-phenylbenzimidazol-1-yl)butoxy]phenyl]benzimidazole is sourced from PubChem (CID 90644517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).