2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C56H49FN4O — CID 172534069

About 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 172534069) has the molecular formula C56H49FN4O and a molecular weight of 813.03 g/mol. Its IUPAC name is 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 172534069
• Molecular Formula: C56H49FN4O
• Molecular Weight: 813.03 g/mol
• Exact Mass: 812.39
• IUPAC Name: 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccccc5C)cc(N5CN(c6c(C(C)C)cc(-c7cccc(F)c7)cc6C(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C56H49FN4O/c1-35(2)49-30-40(39-15-13-16-42(57)27-39)31-50(36(3)4)56(49)60-34-59(52-20-11-12-21-53(52)60)43-28-41(46-17-8-7-14-38(46)6)29-45(32-43)62-44-22-23-48-47-18-9-10-19-51(47)61(54(48)33-44)55-26-37(5)24-25-58-55/h7-33,35-36H,34H2,1-6H3
• InChIKey: SUTBPQWCLQBZGZ-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.03
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 172534069) is 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccccc5C)cc(N5CN(c6c(C(C)C)cc(-c7cccc(F)c7)cc6C(C)C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is SUTBPQWCLQBZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49FN4O/c1-35(2)49-30-40(39-15-13-16-42(57)27-39)31-50(36(3)4)56(49)60-34-59(52-20-11-12-21-53(52)60)43-28-41(46-17-8-7-14-38(46)6)29-45(32-43)62-44-22-23-48-47-18-9-10-19-51(47)61(54(48)33-44)55-26-37(5)24-25-58-55/h7-33,35-36H,34H2,1-6H3.

What are the key properties of 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 813.03 g/mol, XLogP of 15.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(3-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172534069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).