2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine

C26H20N4O4 — CID 102254993

About 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine

2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine (PubChem CID 102254993) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine.

Molecular Properties

• Compound Name: 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
• PubChem CID: 102254993
• Molecular Formula: C26H20N4O4
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.15
• IUPAC Name: 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
• SMILES: O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(c1ccccc1)N2
• InChI: InChI=1S/C26H20N4O4/c31-29(32)19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)27-24-14-12-20(30(33)34)16-22(24)26(28-23)18-9-5-2-6-10-18/h1-16,25-28H
• InChIKey: SISVRCKPXYRSKC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine?

The IUPAC name of 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine (CID 102254993) is 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine.

What is the SMILES notation for 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine?

The canonical SMILES for 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(c1ccccc1)N2.

What is the InChIKey of 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine?

The InChIKey is SISVRCKPXYRSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-29(32)19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)27-24-14-12-20(30(33)34)16-22(24)26(28-23)18-9-5-2-6-10-18/h1-16,25-28H.

What are the key properties of 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine?

2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine has a molecular weight of 452.47 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine is sourced from PubChem (CID 102254993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).