1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole

C53H44N4O — CID 160953291

About 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole

1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole (PubChem CID 160953291) has the molecular formula C53H44N4O and a molecular weight of 752.96 g/mol. Its IUPAC name is 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole
• PubChem CID: 160953291
• Molecular Formula: C53H44N4O
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.35
• IUPAC Name: 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole
• SMILES: Cc1cccc(C)c1-c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(C(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C53H44N4O/c1-36(2)56-48-27-13-14-28-49(48)57(58-56)44-24-16-23-42(34-44)53(40-19-7-5-8-20-40,41-21-9-6-10-22-41)43-29-30-46-45-25-11-12-26-47(45)55(50(46)35-43)51-33-39(31-32-54-51)52-37(3)17-15-18-38(52)4/h5-36H,1-4H3
• InChIKey: RPJQZQAFBHHZAI-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	13.06
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 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole?

The IUPAC name of 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole (CID 160953291) is 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole.

What is the SMILES notation for 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole?

The canonical SMILES for 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole is Cc1cccc(C)c1-c1ccnc(-n2c3ccccc3c3ccc(C(c4ccccc4)(c4ccccc4)c4cccc(N5ON(C(C)C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole?

The InChIKey is RPJQZQAFBHHZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N4O/c1-36(2)56-48-27-13-14-28-49(48)57(58-56)44-24-16-23-42(34-44)53(40-19-7-5-8-20-40,41-21-9-6-10-22-41)43-29-30-46-45-25-11-12-26-47(45)55(50(46)35-43)51-33-39(31-32-54-51)52-37(3)17-15-18-38(52)4/h5-36H,1-4H3.

What are the key properties of 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole?

1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole has a molecular weight of 752.96 g/mol, XLogP of 13.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[9-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylmethyl]phenyl]-3-propan-2-yl-2,1,3-benzoxadiazole is sourced from PubChem (CID 160953291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).