9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole

C47H30N4O2 — CID 121276835

About 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole

9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 121276835) has the molecular formula C47H30N4O2 and a molecular weight of 682.78 g/mol. Its IUPAC name is 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 121276835
• Molecular Formula: C47H30N4O2
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.24
• IUPAC Name: 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole
• SMILES: O=[N+]([O-])c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1
• InChI: InChI=1S/C47H30N4O2/c52-51(53)36-24-20-31(21-25-36)42-16-9-17-43(48-42)34-10-8-13-37(28-34)50-44-18-6-4-14-38(44)40-26-22-33(30-47(40)50)32-23-27-46-41(29-32)39-15-5-7-19-45(39)49(46)35-11-2-1-3-12-35/h1-30H
• InChIKey: MQBRGAJGQLAVLZ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 65.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole (CID 121276835) is 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole is O=[N+]([O-])c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)n2)cc1.

What is the InChIKey of 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is MQBRGAJGQLAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O2/c52-51(53)36-24-20-31(21-25-36)42-16-9-17-43(48-42)34-10-8-13-37(28-34)50-44-18-6-4-14-38(44)40-26-22-33(30-47(40)50)32-23-27-46-41(29-32)39-15-5-7-19-45(39)49(46)35-11-2-1-3-12-35/h1-30H.

What are the key properties of 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole?

9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 682.78 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[6-(4-nitrophenyl)-2-pyridinyl]phenyl]-2-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 121276835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).