9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole

C59H47FN4O — CID 172531195

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole (PubChem CID 172531195) has the molecular formula C59H47FN4O and a molecular weight of 847.05 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
• PubChem CID: 172531195
• Molecular Formula: C59H47FN4O
• Molecular Weight: 847.05 g/mol
• Exact Mass: 846.37
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
• SMILES: Cc1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccc(F)cc3)c3ccccc32)c1
• InChI: InChI=1S/C59H47FN4O/c1-39-15-8-9-18-48(39)42-33-45(36-47(34-42)65-46-29-30-52-51-19-10-11-22-53(51)64(56(52)37-46)57-35-43(31-32-61-57)59(2,3)4)62-38-63(55-24-13-12-23-54(55)62)58-49(40-16-6-5-7-17-40)20-14-21-50(58)41-25-27-44(60)28-26-41/h5-37H,38H2,1-4H3
• InChIKey: NJKYTSWMBGQEOU-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.05
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole (CID 172531195) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole is Cc1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccccc4)cccc3-c3ccc(F)cc3)c3ccccc32)c1.

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

The InChIKey is NJKYTSWMBGQEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47FN4O/c1-39-15-8-9-18-48(39)42-33-45(36-47(34-42)65-46-29-30-52-51-19-10-11-22-53(51)64(56(52)37-46)57-35-43(31-32-61-57)59(2,3)4)62-38-63(55-24-13-12-23-54(55)62)58-49(40-16-6-5-7-17-40)20-14-21-50(58)41-25-27-44(60)28-26-41/h5-37H,38H2,1-4H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole has a molecular weight of 847.05 g/mol, XLogP of 15.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole is sourced from PubChem (CID 172531195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).