1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole

C41H36F3N9 — CID 11262605

About 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole

1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole (PubChem CID 11262605) has the molecular formula C41H36F3N9 and a molecular weight of 711.80 g/mol. Its IUPAC name is 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole
• PubChem CID: 11262605
• Molecular Formula: C41H36F3N9
• Molecular Weight: 711.80 g/mol
• Exact Mass: 711.30
• IUPAC Name: 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole
• SMILES: Cn1cc(C(c2cc(-c3nc4ccccc4n3C)n(C)c2)(c2cc(-c3nc4ccccc4n3C)n(C)c2)C(F)(F)F)cc1-c1nc2ccccc2n1C
• InChI: InChI=1S/C41H36F3N9/c1-48-22-25(19-34(48)37-45-28-13-7-10-16-31(28)51(37)4)40(41(42,43)44,26-20-35(49(2)23-26)38-46-29-14-8-11-17-32(29)52(38)5)27-21-36(50(3)24-27)39-47-30-15-9-12-18-33(30)53(39)6/h7-24H,1-6H3
• InChIKey: QTYWYPKTGDBGHP-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 68.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.80
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole?

The IUPAC name of 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole (CID 11262605) is 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole.

What is the SMILES notation for 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole?

The canonical SMILES for 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole is Cn1cc(C(c2cc(-c3nc4ccccc4n3C)n(C)c2)(c2cc(-c3nc4ccccc4n3C)n(C)c2)C(F)(F)F)cc1-c1nc2ccccc2n1C.

What is the InChIKey of 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole?

The InChIKey is QTYWYPKTGDBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3N9/c1-48-22-25(19-34(48)37-45-28-13-7-10-16-31(28)51(37)4)40(41(42,43)44,26-20-35(49(2)23-26)38-46-29-14-8-11-17-32(29)52(38)5)27-21-36(50(3)24-27)39-47-30-15-9-12-18-33(30)53(39)6/h7-24H,1-6H3.

What are the key properties of 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole?

1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole has a molecular weight of 711.80 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[1-methyl-4-[2,2,2-trifluoro-1,1-bis[1-methyl-5-(1-methylbenzimidazol-2-yl)pyrrol-3-yl]ethyl]pyrrol-2-yl]benzimidazole is sourced from PubChem (CID 11262605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).