benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C34H25N3O6 — CID 5027442

About benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 5027442) has the molecular formula C34H25N3O6 and a molecular weight of 571.59 g/mol. Its IUPAC name is benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 5027442
• Molecular Formula: C34H25N3O6
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.17
• IUPAC Name: benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2C2C=Cc3ccccc3N21
• InChI: InChI=1S/C34H25N3O6/c38-32-28-27-20-15-21-9-7-8-14-26(21)36(27)30(29(28)33(39)35(32)24-16-18-25(19-17-24)37(41)42)34(40)43-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20,27-31H
• InChIKey: RMVMWKIXQRQJKV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The IUPAC name of benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 5027442) is benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

What is the SMILES notation for benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The canonical SMILES for benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1C2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2C2C=Cc3ccccc3N21.

What is the InChIKey of benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The InChIKey is RMVMWKIXQRQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O6/c38-32-28-27-20-15-21-9-7-8-14-26(21)36(27)30(29(28)33(39)35(32)24-16-18-25(19-17-24)37(41)42)34(40)43-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-20,27-31H.

What are the key properties of benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate has a molecular weight of 571.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 13-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is sourced from PubChem (CID 5027442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).