1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite

C54H47N4O5P — CID 160748116

About 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite

1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite (PubChem CID 160748116) has the molecular formula C54H47N4O5P and a molecular weight of 862.97 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite.

Molecular Properties

• Compound Name: 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite
• PubChem CID: 160748116
• Molecular Formula: C54H47N4O5P
• Molecular Weight: 862.97 g/mol
• Exact Mass: 862.33
• IUPAC Name: 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite
• SMILES: CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c3ccccc3n(-c3ccccc3)c12.c1ccc(-n2c3ccccc3c3ccc4[nH]c5ccccc5c4c32)cc1
• InChI: InChI=1S/C24H16N2O2.C24H16N2.C6H15O3P/c27-26(28)23-16-7-5-12-19(23)21-14-8-13-20-18-11-4-6-15-22(18)25(24(20)21)17-9-2-1-3-10-17;1-2-8-16(9-3-1)26-22-13-7-5-10-17(22)18-14-15-21-23(24(18)26)19-11-4-6-12-20(19)25-21;1-4-7-10(8-5-2)9-6-3/h1-16H;1-15,25H;4-6H2,1-3H3
• InChIKey: RWLMPUNGWJUXJR-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.97
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite?

The IUPAC name of 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite (CID 160748116) is 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite.

What is the SMILES notation for 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite?

The canonical SMILES for 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite is CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c3ccccc3n(-c3ccccc3)c12.c1ccc(-n2c3ccccc3c3ccc4[nH]c5ccccc5c4c32)cc1.

What is the InChIKey of 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite?

The InChIKey is RWLMPUNGWJUXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O2.C24H16N2.C6H15O3P/c27-26(28)23-16-7-5-12-19(23)21-14-8-13-20-18-11-4-6-15-22(18)25(24(20)21)17-9-2-1-3-10-17;1-2-8-16(9-3-1)26-22-13-7-5-10-17(22)18-14-15-21-23(24(18)26)19-11-4-6-12-20(19)25-21;1-4-7-10(8-5-2)9-6-3/h1-16H;1-15,25H;4-6H2,1-3H3.

What are the key properties of 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite?

1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite has a molecular weight of 862.97 g/mol, XLogP of 15.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-nitrophenyl)-9-phenylcarbazole;12-phenyl-5H-indolo[3,2-c]carbazole;triethyl phosphite is sourced from PubChem (CID 160748116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).