3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole

C55H40N4O — CID 159197190

About 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole

3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole (PubChem CID 159197190) has the molecular formula C55H40N4O and a molecular weight of 772.95 g/mol. Its IUPAC name is 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole
• PubChem CID: 159197190
• Molecular Formula: C55H40N4O
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.32
• IUPAC Name: 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole
• SMILES: Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C55H40N4O/c1-39-18-11-12-27-47(39)40-34-35-56-54(36-40)57-50-29-14-13-28-48(50)49-33-32-44(38-53(49)57)55(41-19-5-2-6-20-41,42-21-7-3-8-22-42)43-23-17-26-46(37-43)59-52-31-16-15-30-51(52)58(60-59)45-24-9-4-10-25-45/h2-38H,1H3
• InChIKey: ISUOCIWNPAZMCG-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole?

The IUPAC name of 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole (CID 159197190) is 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole.

What is the SMILES notation for 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole?

The canonical SMILES for 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole is Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(c6ccccc6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole?

The InChIKey is ISUOCIWNPAZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N4O/c1-39-18-11-12-27-47(39)40-34-35-56-54(36-40)57-50-29-14-13-28-48(50)49-33-32-44(38-53(49)57)55(41-19-5-2-6-20-41,42-21-7-3-8-22-42)43-23-17-26-46(37-43)59-52-31-16-15-30-51(52)58(60-59)45-24-9-4-10-25-45/h2-38H,1H3.

What are the key properties of 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole?

3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole has a molecular weight of 772.95 g/mol, XLogP of 13.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-1-phenyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 159197190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).