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

C59H55FN4O — CID 172531395

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

2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172531395) has the molecular formula C59H55FN4O and a molecular weight of 855.11 g/mol. Its IUPAC name is 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172531395
• Molecular Formula: C59H55FN4O
• Molecular Weight: 855.11 g/mol
• Exact Mass: 854.44
• IUPAC Name: 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccc(F)cc4)cccc3C(C)(C)C)c3ccccc32)c1
• InChI: InChI=1S/C59H55FN4O/c1-38(2)46-16-9-10-17-47(46)40-32-43(62-37-63(54-23-14-13-22-53(54)62)57-48(39-24-26-42(60)27-25-39)19-15-20-51(57)59(6,7)8)35-45(33-40)65-44-28-29-50-49-18-11-12-21-52(49)64(55(50)36-44)56-34-41(30-31-61-56)58(3,4)5/h9-36,38H,37H2,1-8H3
• InChIKey: RMKOSGVLDZHZPM-UHFFFAOYSA-N
• XLogP: 16.41
• 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	855.11
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172531395) is 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1ccccc1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(-c4ccc(F)cc4)cccc3C(C)(C)C)c3ccccc32)c1.

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

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

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

2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 855.11 g/mol, XLogP of 16.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-tert-butyl-6-(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172531395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).