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

C53H52N4 — CID 155651337

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

2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 155651337) has the molecular formula C53H52N4 and a molecular weight of 745.03 g/mol. Its IUPAC name is 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 155651337
• Molecular Formula: C53H52N4
• Molecular Weight: 745.03 g/mol
• Exact Mass: 744.42
• IUPAC Name: 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(N2CN(c3cccc(C(C)(C)c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1
• InChI: InChI=1S/C53H52N4/c1-51(2,3)38-27-28-54-50(34-38)57-46-22-13-12-21-44(46)45-26-25-40(33-49(45)57)53(7,8)39-19-16-20-42(31-39)55-35-56(48-24-15-14-23-47(48)55)43-30-37(36-17-10-9-11-18-36)29-41(32-43)52(4,5)6/h9-34H,35H2,1-8H3
• InChIKey: OOORWMCCBDOEBA-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.03
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 155651337) is 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1cc(-c2ccccc2)cc(N2CN(c3cccc(C(C)(C)c4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c1.

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

The InChIKey is OOORWMCCBDOEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52N4/c1-51(2,3)38-27-28-54-50(34-38)57-46-22-13-12-21-44(46)45-26-25-40(33-49(45)57)53(7,8)39-19-16-20-42(31-39)55-35-56(48-24-15-14-23-47(48)55)43-30-37(36-17-10-9-11-18-36)29-41(32-43)52(4,5)6/h9-34H,35H2,1-8H3.

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

2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 745.03 g/mol, XLogP of 14.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-1-yl]phenyl]propan-2-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 155651337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).