1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C30H19BrN4O8 — CID 3114521

About 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 3114521) has the molecular formula C30H19BrN4O8 and a molecular weight of 643.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• PubChem CID: 3114521
• Molecular Formula: C30H19BrN4O8
• Molecular Weight: 643.41 g/mol
• Exact Mass: 642.04
• IUPAC Name: 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
• SMILES: O=C1C2C3C=CC(c4ccc(Br)cc4)(C2C(=O)N1c1ccc([N+](=O)[O-])cc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C31
• InChI: InChI=1S/C30H19BrN4O8/c31-16-3-1-15(2-4-16)30-14-13-21(22-24(30)28(38)32(26(22)36)17-5-9-19(10-6-17)34(40)41)23-25(30)29(39)33(27(23)37)18-7-11-20(12-8-18)35(42)43/h1-14,21-25H
• InChIKey: VUOZPCYXKGQHQC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 161.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.41
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The IUPAC name of 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 3114521) is 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

What is the SMILES notation for 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The canonical SMILES for 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is O=C1C2C3C=CC(c4ccc(Br)cc4)(C2C(=O)N1c1ccc([N+](=O)[O-])cc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C31.

What is the InChIKey of 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

The InChIKey is VUOZPCYXKGQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrN4O8/c31-16-3-1-15(2-4-16)30-14-13-21(22-24(30)28(38)32(26(22)36)17-5-9-19(10-6-17)34(40)41)23-25(30)29(39)33(27(23)37)18-7-11-20(12-8-18)35(42)43/h1-14,21-25H.

What are the key properties of 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?

1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 643.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4,10-bis(4-nitrophenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 3114521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).