4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C54H53N3O — CID 176593352

About 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 176593352) has the molecular formula C54H53N3O and a molecular weight of 760.04 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 176593352
• Molecular Formula: C54H53N3O
• Molecular Weight: 760.04 g/mol
• Exact Mass: 759.42
• IUPAC Name: 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C54H53N3O/c1-52(2,3)40-23-25-47(44(33-40)36-19-14-11-15-20-36)57-48-22-16-21-43(50(48)56-51(57)45-34-41(53(4,5)6)24-26-49(45)58)38-29-39(31-42(30-38)54(7,8)9)46-32-37(27-28-55-46)35-17-12-10-13-18-35/h10-34,58H,1-9H3
• InChIKey: CLDSHBZCKWVVKA-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.04
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 176593352) is 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccccc3)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

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

The InChIKey is CLDSHBZCKWVVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N3O/c1-52(2,3)40-23-25-47(44(33-40)36-19-14-11-15-20-36)57-48-22-16-21-43(50(48)56-51(57)45-34-41(53(4,5)6)24-26-49(45)58)38-29-39(31-42(30-38)54(7,8)9)46-32-37(27-28-55-46)35-17-12-10-13-18-35/h10-34,58H,1-9H3.

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

4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 760.04 g/mol, XLogP of 14.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 176593352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).