1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole

C54H58F4N4 — CID 129180375

About 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole

1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole (PubChem CID 129180375) has the molecular formula C54H58F4N4 and a molecular weight of 839.08 g/mol. Its IUPAC name is 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole.

Molecular Properties

• Compound Name: 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole
• PubChem CID: 129180375
• Molecular Formula: C54H58F4N4
• Molecular Weight: 839.08 g/mol
• Exact Mass: 838.46
• IUPAC Name: 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole
• SMILES: CCc1cc(N2c3ccccc3N(c3cc(CC)c(F)c(CC)c3)C2C2N(c3cc(CC)c(F)c(CC)c3)c3ccccc3N2c2cc(CC)c(F)c(CC)c2)c(CC)cc1F
• InChI: InChI=1S/C54H58F4N4/c1-9-33-32-49(34(10-2)31-44(33)55)62-48-24-20-19-23-47(48)61(43-29-39(15-7)52(58)40(16-8)30-43)54(62)53-59(41-25-35(11-3)50(56)36(12-4)26-41)45-21-17-18-22-46(45)60(53)42-27-37(13-5)51(57)38(14-6)28-42/h17-32,53-54H,9-16H2,1-8H3
• InChIKey: MAENDQQFKGCAEZ-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.08
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole?

The IUPAC name of 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole (CID 129180375) is 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole.

What is the SMILES notation for 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole?

The canonical SMILES for 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole is CCc1cc(N2c3ccccc3N(c3cc(CC)c(F)c(CC)c3)C2C2N(c3cc(CC)c(F)c(CC)c3)c3ccccc3N2c2cc(CC)c(F)c(CC)c2)c(CC)cc1F.

What is the InChIKey of 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole?

The InChIKey is MAENDQQFKGCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58F4N4/c1-9-33-32-49(34(10-2)31-44(33)55)62-48-24-20-19-23-47(48)61(43-29-39(15-7)52(58)40(16-8)30-43)54(62)53-59(41-25-35(11-3)50(56)36(12-4)26-41)45-21-17-18-22-46(45)60(53)42-27-37(13-5)51(57)38(14-6)28-42/h17-32,53-54H,9-16H2,1-8H3.

What are the key properties of 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole?

1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole has a molecular weight of 839.08 g/mol, XLogP of 14.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole is sourced from PubChem (CID 129180375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).