11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H18N4O7 — CID 3728873

About 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 3728873) has the molecular formula C27H18N4O7 and a molecular weight of 510.46 g/mol. Its IUPAC name is 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 3728873
• Molecular Formula: C27H18N4O7
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.12
• IUPAC Name: 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)C1C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C2c3ccccc3C=CN12
• InChI: InChI=1S/C27H18N4O7/c32-25(16-6-3-8-18(13-16)30(35)36)24-22-21(23-20-10-2-1-5-15(20)11-12-28(23)24)26(33)29(27(22)34)17-7-4-9-19(14-17)31(37)38/h1-14,21-24H
• InChIKey: VLVIUPPREMHOAA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 143.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 3728873) is 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccc([N+](=O)[O-])c1)C1C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C2c3ccccc3C=CN12.

What is the InChIKey of 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is VLVIUPPREMHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O7/c32-25(16-6-3-8-18(13-16)30(35)36)24-22-21(23-20-10-2-1-5-15(20)11-12-28(23)24)26(33)29(27(22)34)17-7-4-9-19(14-17)31(37)38/h1-14,21-24H.

What are the key properties of 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 510.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-nitrobenzoyl)-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 3728873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).