2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol

C72H57N3O — CID 176838641

About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol (PubChem CID 176838641) has the molecular formula C72H57N3O and a molecular weight of 980.27 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol
• PubChem CID: 176838641
• Molecular Formula: C72H57N3O
• Molecular Weight: 980.27 g/mol
• Exact Mass: 979.45
• IUPAC Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3O)nc3c(-c4cccc(-c5cc(-c6ccc(C(C)(c7ccccc7)c7ccccc7)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H57N3O/c1-71(2,3)60-40-41-66(62(48-60)51-24-12-6-13-25-51)75-67-35-21-34-61(68(67)74-70(75)64-46-56(49-22-10-5-11-23-49)45-63(69(64)76)52-26-14-7-15-27-52)54-28-20-29-55(44-54)65-47-53(42-43-73-65)50-36-38-59(39-37-50)72(4,57-30-16-8-17-31-57)58-32-18-9-19-33-58/h5-48,76H,1-4H3
• InChIKey: PUYDMSAYQJTLQV-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.27
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol?

The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol (CID 176838641) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol.

What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol?

The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol is CC(C)(C)c1ccc(-n2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3O)nc3c(-c4cccc(-c5cc(-c6ccc(C(C)(c7ccccc7)c7ccccc7)cc6)ccn5)c4)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol?

The InChIKey is PUYDMSAYQJTLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H57N3O/c1-71(2,3)60-40-41-66(62(48-60)51-24-12-6-13-25-51)75-67-35-21-34-61(68(67)74-70(75)64-46-56(49-22-10-5-11-23-49)45-63(69(64)76)52-26-14-7-15-27-52)54-28-20-29-55(44-54)65-47-53(42-43-73-65)50-36-38-59(39-37-50)72(4,57-30-16-8-17-31-57)58-32-18-9-19-33-58/h5-48,76H,1-4H3.

What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol?

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol has a molecular weight of 980.27 g/mol, XLogP of 18.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-diphenylphenol is sourced from PubChem (CID 176838641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).