11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

C30H19ClN2O2 — CID 118356941

About 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene

11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (PubChem CID 118356941) has the molecular formula C30H19ClN2O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

Molecular Properties

• Compound Name: 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• PubChem CID: 118356941
• Molecular Formula: C30H19ClN2O2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.11
• IUPAC Name: 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
• SMILES: O=[N+]([O-])c1ccc(Cl)cc1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1-c1ccccc1-2
• InChI: InChI=1S/C30H19ClN2O2/c31-21-15-17-29(33(34)35)27(19-21)20-14-16-26-24-11-5-4-10-23(24)25-12-6-7-13-28(25)32(30(26)18-20)22-8-2-1-3-9-22/h1-19H
• InChIKey: LLAKXFKIRNQFAB-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 46.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The IUPAC name of 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene (CID 118356941) is 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene.

What is the SMILES notation for 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The canonical SMILES for 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is O=[N+]([O-])c1ccc(Cl)cc1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1-c1ccccc1-2.

What is the InChIKey of 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

The InChIKey is LLAKXFKIRNQFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN2O2/c31-21-15-17-29(33(34)35)27(19-21)20-14-16-26-24-11-5-4-10-23(24)25-12-6-7-13-28(25)32(30(26)18-20)22-8-2-1-3-9-22/h1-19H.

What are the key properties of 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene?

11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene has a molecular weight of 474.95 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-chloro-2-nitrophenyl)-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 118356941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).