2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol

C72H64N4O — CID 177093805

About 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol (PubChem CID 177093805) has the molecular formula C72H64N4O and a molecular weight of 1001.33 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 177093805
• Molecular Formula: C72H64N4O
• Molecular Weight: 1001.33 g/mol
• Exact Mass: 1000.51
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cccc4c3c3ccccc3n4-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C72H64N4O/c1-70(2,3)53-38-51(59-29-21-32-65-68(59)74-69(61-27-17-19-33-66(61)77)76(65)57-44-54(71(4,5)6)43-55(45-57)72(7,8)9)37-52(39-53)62-42-48(34-35-73-62)58-28-20-31-64-67(58)60-26-16-18-30-63(60)75(64)56-40-49(46-22-12-10-13-23-46)36-50(41-56)47-24-14-11-15-25-47/h10-45,77H,1-9H3
• InChIKey: RCZJEWXDUZBOGH-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 55.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.33
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol (CID 177093805) is 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3cccc4c3c3ccccc3n4-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccn2)cc(-c2cccc3c2nc(-c2ccccc2O)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is RCZJEWXDUZBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N4O/c1-70(2,3)53-38-51(59-29-21-32-65-68(59)74-69(61-27-17-19-33-66(61)77)76(65)57-44-54(71(4,5)6)43-55(45-57)72(7,8)9)37-52(39-53)62-42-48(34-35-73-62)58-28-20-31-64-67(58)60-26-16-18-30-63(60)75(64)56-40-49(46-22-12-10-13-23-46)36-50(41-56)47-24-14-11-15-25-47/h10-45,77H,1-9H3.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol?

2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 1001.33 g/mol, XLogP of 19.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-[9-(3,5-diphenylphenyl)carbazol-4-yl]-2-pyridinyl]phenyl]-1-(3,5-ditert-butylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 177093805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).