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

C27H18BrN3O5 — CID 5183569

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

14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 5183569) has the molecular formula C27H18BrN3O5 and a molecular weight of 544.36 g/mol. Its IUPAC name is 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 5183569
• Molecular Formula: C27H18BrN3O5
• Molecular Weight: 544.36 g/mol
• Exact Mass: 543.04
• IUPAC Name: 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-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(c3ccc(Br)cc3)C(=O)C2C2c3ccccc3C=CN12
• InChI: InChI=1S/C27H18BrN3O5/c28-17-8-10-18(11-9-17)30-26(33)21-22(27(30)34)24(25(32)16-5-3-6-19(14-16)31(35)36)29-13-12-15-4-1-2-7-20(15)23(21)29/h1-14,21-24H
• InChIKey: ZXJBMEMWLWKZSN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 100.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.36
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 5183569) is 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-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 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-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(c3ccc(Br)cc3)C(=O)C2C2c3ccccc3C=CN12.

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

The InChIKey is ZXJBMEMWLWKZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3O5/c28-17-8-10-18(11-9-17)30-26(33)21-22(27(30)34)24(25(32)16-5-3-6-19(14-16)31(35)36)29-13-12-15-4-1-2-7-20(15)23(21)29/h1-14,21-24H.

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

14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 544.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-bromophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 5183569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).