N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C26H18ClN5O5 — CID 3850163

About N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 3850163) has the molecular formula C26H18ClN5O5 and a molecular weight of 515.91 g/mol. Its IUPAC name is N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 3850163
• Molecular Formula: C26H18ClN5O5
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.10
• IUPAC Name: N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)C1C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C2c3ccccc3C=NN12
• InChI: InChI=1S/C26H18ClN5O5/c27-15-8-10-16(11-9-15)29-24(33)23-21-20(22-19-7-2-1-4-14(19)13-28-31(22)23)25(34)30(26(21)35)17-5-3-6-18(12-17)32(36)37/h1-13,20-23H,(H,29,33)
• InChIKey: AEDWNBWLDXDEKE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 125.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
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 N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 3850163) is N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1ccc(Cl)cc1)C1C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C2c3ccccc3C=NN12.

What is the InChIKey of N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is AEDWNBWLDXDEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O5/c27-15-8-10-16(11-9-15)29-24(33)23-21-20(22-19-7-2-1-4-14(19)13-28-31(22)23)25(34)30(26(21)35)17-5-3-6-18(12-17)32(36)37/h1-13,20-23H,(H,29,33).

What are the key properties of N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 515.91 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-14-(3-nitrophenyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 3850163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).