4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole

C39H31F3N6 — CID 157370253

About 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole

4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 157370253) has the molecular formula C39H31F3N6 and a molecular weight of 640.71 g/mol. Its IUPAC name is 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 157370253
• Molecular Formula: C39H31F3N6
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.26
• IUPAC Name: 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
• SMILES: Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CCC(C)(C)C(F)(F)F)c6nc45)c3)c3ccccc3n21
• InChI: InChI=1S/C39H31F3N6/c1-24-11-8-19-32-34(24)43-36-45(28-15-4-6-17-30(28)47(32)36)26-13-10-14-27(23-26)46-29-16-5-7-18-31(29)48-33-20-9-12-25(35(33)44-37(46)48)21-22-38(2,3)39(40,41)42/h4-20,23H,21-22H2,1-3H3
• InChIKey: ZXJMTVTZVZFNMP-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 44.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 157370253) is 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CCC(C)(C)C(F)(F)F)c6nc45)c3)c3ccccc3n21.

What is the InChIKey of 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is ZXJMTVTZVZFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N6/c1-24-11-8-19-32-34(24)43-36-45(28-15-4-6-17-30(28)47(32)36)26-13-10-14-27(23-26)46-29-16-5-7-18-31(29)48-33-20-9-12-25(35(33)44-37(46)48)21-22-38(2,3)39(40,41)42/h4-20,23H,21-22H2,1-3H3.

What are the key properties of 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole?

4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 640.71 g/mol, XLogP of 10.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[3-[4-(4,4,4-trifluoro-3,3-dimethylbutyl)benzimidazolo[1,2-a]benzimidazol-6-yl]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 157370253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).