4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole

C77H62N12 — CID 163648772

About 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole

4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 163648772) has the molecular formula C77H62N12 and a molecular weight of 1156.43 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 163648772
• Molecular Formula: C77H62N12
• Molecular Weight: 1156.43 g/mol
• Exact Mass: 1155.53
• IUPAC Name: 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
• SMILES: Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CC7CCCC7)c6nc45)c3)c3ccccc3n21.[2H]C1(c2cccc3c2nc2n(-c4cccc(-n5c6ccccc6n6c7cccc(C)c7nc56)c4)c4ccccc4n32)CCCC1
• InChI: InChI=1S/C39H32N6.C38H30N6/c1-25-11-8-21-34-36(25)40-38-42(30-17-4-6-19-32(30)44(34)38)28-15-10-16-29(24-28)43-31-18-5-7-20-33(31)45-35-22-9-14-27(37(35)41-39(43)45)23-26-12-2-3-13-26;1-24-11-8-21-33-35(24)39-37-41(29-17-4-6-19-31(29)43(33)37)26-14-9-15-27(23-26)42-30-18-5-7-20-32(30)44-34-22-10-16-28(25-12-2-3-13-25)36(34)40-38(42)44/h4-11,14-22,24,26H,2-3,12-13,23H2,1H3;4-11,14-23,25H,2-3,12-13H2,1H3/i;25D
• InChIKey: IKLFAACHVPSNBG-GCZZEUGKSA-N
• XLogP: 18.36
• TPSA: 88.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.43
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole (CID 163648772) is 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole is Cc1cccc2c1nc1n(-c3cccc(-n4c5ccccc5n5c6cccc(CC7CCCC7)c6nc45)c3)c3ccccc3n21.[2H]C1(c2cccc3c2nc2n(-c4cccc(-n5c6ccccc6n6c7cccc(C)c7nc56)c4)c4ccccc4n32)CCCC1.

What is the InChIKey of 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is IKLFAACHVPSNBG-GCZZEUGKSA-N. The full InChI is InChI=1S/C39H32N6.C38H30N6/c1-25-11-8-21-34-36(25)40-38-42(30-17-4-6-19-32(30)44(34)38)28-15-10-16-29(24-28)43-31-18-5-7-20-33(31)45-35-22-9-14-27(37(35)41-39(43)45)23-26-12-2-3-13-26;1-24-11-8-21-33-35(24)39-37-41(29-17-4-6-19-31(29)43(33)37)26-14-9-15-27(23-26)42-30-18-5-7-20-32(30)44-34-22-10-16-28(25-12-2-3-13-25)36(34)40-38(42)44/h4-11,14-22,24,26H,2-3,12-13,23H2,1H3;4-11,14-23,25H,2-3,12-13H2,1H3/i;25D.

What are the key properties of 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole?

4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1156.43 g/mol, XLogP of 18.36, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylmethyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;4-(1-deuteriocyclopentyl)-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 163648772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).