2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole

C60H49FN4O — CID 172533939

About 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole

2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172533939) has the molecular formula C60H49FN4O and a molecular weight of 861.08 g/mol. Its IUPAC name is 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 172533939
• Molecular Formula: C60H49FN4O
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.39
• IUPAC Name: 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: CC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccc(-c4ccccc4)cc3)c2)c2ccccc21
• InChI: InChI=1S/C60H49FN4O/c1-39(2)52-34-45(49-18-8-10-20-54(49)61)35-53(40(3)4)60(52)64-38-63(56-22-12-13-23-57(56)64)46-32-44(43-27-25-42(26-28-43)41-16-6-5-7-17-41)33-48(36-46)66-47-29-30-51-50-19-9-11-21-55(50)65(58(51)37-47)59-24-14-15-31-62-59/h5-37,39-40H,38H2,1-4H3
• InChIKey: KIDSFODARHMGIK-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole (CID 172533939) is 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole.

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

The canonical SMILES for 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole is CC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccc(-c4ccccc4)cc3)c2)c2ccccc21.

What is the InChIKey of 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole?

The InChIKey is KIDSFODARHMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49FN4O/c1-39(2)52-34-45(49-18-8-10-20-54(49)61)35-53(40(3)4)60(52)64-38-63(56-22-12-13-23-57(56)64)46-32-44(43-27-25-42(26-28-43)41-16-6-5-7-17-41)33-48(36-46)66-47-29-30-51-50-19-9-11-21-55(50)65(58(51)37-47)59-24-14-15-31-62-59/h5-37,39-40H,38H2,1-4H3.

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

2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 861.08 g/mol, XLogP of 16.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(4-phenylphenyl)phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).