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

C58H53FN4O — CID 172534091

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

2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172534091) has the molecular formula C58H53FN4O and a molecular weight of 841.09 g/mol. Its IUPAC name is 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 172534091
• Molecular Formula: C58H53FN4O
• Molecular Weight: 841.09 g/mol
• Exact Mass: 840.42
• IUPAC Name: 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: CC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccccc3C(C)(C)C)c2)c2ccccc21
• InChI: InChI=1S/C58H53FN4O/c1-37(2)48-32-40(45-19-9-12-22-51(45)59)33-49(38(3)4)57(48)62-36-61(53-24-14-15-25-54(53)62)41-30-39(44-18-8-11-21-50(44)58(5,6)7)31-43(34-41)64-42-27-28-47-46-20-10-13-23-52(46)63(55(47)35-42)56-26-16-17-29-60-56/h8-35,37-38H,36H2,1-7H3
• InChIKey: ATLSDAHVFNNWHJ-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.09
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 172534091) is 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

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

The canonical SMILES for 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is CC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1N1CN(c2cc(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)cc(-c3ccccc3C(C)(C)C)c2)c2ccccc21.

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

The InChIKey is ATLSDAHVFNNWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53FN4O/c1-37(2)48-32-40(45-19-9-12-22-51(45)59)33-49(38(3)4)57(48)62-36-61(53-24-14-15-25-54(53)62)41-30-39(44-18-8-11-21-50(44)58(5,6)7)31-43(34-41)64-42-27-28-47-46-20-10-13-23-52(46)63(55(47)35-42)56-26-16-17-29-60-56/h8-35,37-38H,36H2,1-7H3.

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

2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 841.09 g/mol, XLogP of 16.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-tert-butylphenyl)-5-[3-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172534091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).