3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile

C30H19Cl6N3 — CID 170856786

About 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile

3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile (PubChem CID 170856786) has the molecular formula C30H19Cl6N3 and a molecular weight of 634.22 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile
• PubChem CID: 170856786
• Molecular Formula: C30H19Cl6N3
• Molecular Weight: 634.22 g/mol
• Exact Mass: 630.97
• IUPAC Name: 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile
• SMILES: N#CC(Cc1c(Cl)cccc1Cl)(Cc1c(Cl)cccc1Cl)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C30H19Cl6N3/c31-21-6-3-7-22(32)18(21)14-30(17-37,15-19-23(33)8-4-9-24(19)34)29-38-27-12-1-2-13-28(27)39(29)16-20-25(35)10-5-11-26(20)36/h1-13H,14-16H2
• InChIKey: COZDMNSDLIIMHH-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile?

The IUPAC name of 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile (CID 170856786) is 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile.

What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile?

The canonical SMILES for 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile is N#CC(Cc1c(Cl)cccc1Cl)(Cc1c(Cl)cccc1Cl)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl.

What is the InChIKey of 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile?

The InChIKey is COZDMNSDLIIMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl6N3/c31-21-6-3-7-22(32)18(21)14-30(17-37,15-19-23(33)8-4-9-24(19)34)29-38-27-12-1-2-13-28(27)39(29)16-20-25(35)10-5-11-26(20)36/h1-13H,14-16H2.

What are the key properties of 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile?

3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile has a molecular weight of 634.22 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-2-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propanenitrile is sourced from PubChem (CID 170856786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).