2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C60H48F2N4O — CID 172530850

About 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530850) has the molecular formula C60H48F2N4O and a molecular weight of 879.07 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530850
• Molecular Formula: C60H48F2N4O
• Molecular Weight: 879.07 g/mol
• Exact Mass: 878.38
• IUPAC Name: 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: Cc1cc(C)cc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5ccc(F)cc5)cccc4-c4ccc(F)cc4)c4ccccc43)c2)c1
• InChI: InChI=1S/C60H48F2N4O/c1-38-29-39(2)31-42(30-38)43-32-47(35-49(33-43)67-48-25-26-53-52-11-6-7-14-54(52)66(57(53)36-48)58-34-44(27-28-63-58)60(3,4)5)64-37-65(56-16-9-8-15-55(56)64)59-50(40-17-21-45(61)22-18-40)12-10-13-51(59)41-19-23-46(62)24-20-41/h6-36H,37H2,1-5H3
• InChIKey: AVKPMVHTLQKALT-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.07
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530850) is 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1cc(C)cc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5ccc(F)cc5)cccc4-c4ccc(F)cc4)c4ccccc43)c2)c1.

What is the InChIKey of 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is AVKPMVHTLQKALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F2N4O/c1-38-29-39(2)31-42(30-38)43-32-47(35-49(33-43)67-48-25-26-53-52-11-6-7-14-54(52)66(57(53)36-48)58-34-44(27-28-63-58)60(3,4)5)64-37-65(56-16-9-8-15-55(56)64)59-50(40-17-21-45(61)22-18-40)12-10-13-51(59)41-19-23-46(62)24-20-41/h6-36H,37H2,1-5H3.

What are the key properties of 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 879.07 g/mol, XLogP of 16.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).