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

C53H52N4O — CID 168830495

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

2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 168830495) has the molecular formula C53H52N4O and a molecular weight of 761.03 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 168830495
• Molecular Formula: C53H52N4O
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.41
• IUPAC Name: 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1cccc(C(C)(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C53H52N4O/c1-35(2)42-20-16-21-45(53(6,7)8)51(42)36-29-39(56-34-55(38-17-10-9-11-18-38)47-23-14-15-24-48(47)56)32-41(30-36)58-40-25-26-44-43-19-12-13-22-46(43)57(49(44)33-40)50-31-37(27-28-54-50)52(3,4)5/h9-33,35H,34H2,1-8H3
• InChIKey: JJTKHAMNCOWUAV-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 168830495) is 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1cccc(C(C)(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3ccccc3)c3ccccc32)c1.

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

The InChIKey is JJTKHAMNCOWUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N4O/c1-35(2)42-20-16-21-45(53(6,7)8)51(42)36-29-39(56-34-55(38-17-10-9-11-18-38)47-23-14-15-24-48(47)56)32-41(30-36)58-40-25-26-44-43-19-12-13-22-46(43)57(49(44)33-40)50-31-37(27-28-54-50)52(3,4)5/h9-33,35H,34H2,1-8H3.

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

2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 761.03 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-tert-butyl-6-propan-2-ylphenyl)-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 168830495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).