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

C59H55FN4O — CID 172533850

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

2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172533850) has the molecular formula C59H55FN4O and a molecular weight of 855.11 g/mol. Its IUPAC name is 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• PubChem CID: 172533850
• Molecular Formula: C59H55FN4O
• Molecular Weight: 855.11 g/mol
• Exact Mass: 854.44
• IUPAC Name: 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
• SMILES: Cc1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C59H55FN4O/c1-37(2)51-32-43(40-20-22-45(60)23-21-40)33-52(38(3)4)58(51)63-36-62(54-26-19-39(5)28-56(54)63)46-30-42(41-14-13-15-44(29-41)59(6,7)8)31-48(34-46)65-47-24-25-50-49-16-9-10-17-53(49)64(55(50)35-47)57-18-11-12-27-61-57/h9-35,37-38H,36H2,1-8H3
• InChIKey: HPXGNWXZCMMGDT-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.11
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 172533850) is 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

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

The canonical SMILES for 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is Cc1ccc2c(c1)N(c1c(C(C)C)cc(-c3ccc(F)cc3)cc1C(C)C)CN2c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(-c2cccc(C(C)(C)C)c2)c1.

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

The InChIKey is HPXGNWXZCMMGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55FN4O/c1-37(2)51-32-43(40-20-22-45(60)23-21-40)33-52(38(3)4)58(51)63-36-62(54-26-19-39(5)28-56(54)63)46-30-42(41-14-13-15-44(29-41)59(6,7)8)31-48(34-46)65-47-24-25-50-49-16-9-10-17-53(49)64(55(50)35-47)57-18-11-12-27-61-57/h9-35,37-38H,36H2,1-8H3.

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

2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 855.11 g/mol, XLogP of 16.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-tert-butylphenyl)-5-[3-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)phenyl]-5-methyl-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172533850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).