16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C31H20BrClN2O3 — CID 4871935

About 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 4871935) has the molecular formula C31H20BrClN2O3 and a molecular weight of 583.87 g/mol. Its IUPAC name is 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 4871935
• Molecular Formula: C31H20BrClN2O3
• Molecular Weight: 583.87 g/mol
• Exact Mass: 582.03
• IUPAC Name: 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: O=C(c1ccc(Br)cc1)C1C2C(=O)N(c3cccc4ccccc34)C(=O)C2C2C=Cc3cc(Cl)ccc3N21
• InChI: InChI=1S/C31H20BrClN2O3/c32-20-11-8-18(9-12-20)29(36)28-27-26(25-14-10-19-16-21(33)13-15-23(19)34(25)28)30(37)35(31(27)38)24-7-3-5-17-4-1-2-6-22(17)24/h1-16,25-28H
• InChIKey: MGNPABBFLFWHHC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.87
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 4871935) is 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C(c1ccc(Br)cc1)C1C2C(=O)N(c3cccc4ccccc34)C(=O)C2C2C=Cc3cc(Cl)ccc3N21.

What is the InChIKey of 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is MGNPABBFLFWHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClN2O3/c32-20-11-8-18(9-12-20)29(36)28-27-26(25-14-10-19-16-21(33)13-15-23(19)34(25)28)30(37)35(31(27)38)24-7-3-5-17-4-1-2-6-22(17)24/h1-16,25-28H.

What are the key properties of 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 583.87 g/mol, XLogP of 6.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-bromobenzoyl)-5-chloro-13-naphthalen-1-yl-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 4871935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).