4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C32H18N4O6 — CID 164963519

About 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 164963519) has the molecular formula C32H18N4O6 and a molecular weight of 554.52 g/mol. Its IUPAC name is 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
• PubChem CID: 164963519
• Molecular Formula: C32H18N4O6
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.12
• IUPAC Name: 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
• SMILES: O=c1c2ccc([N+](=O)[O-])cc2n2c3cc([N+](=O)[O-])ccc3c(=O)c3cc(N(c4ccccc4)c4ccccc4)cc1c32
• InChI: InChI=1S/C32H18N4O6/c37-31-24-13-11-21(35(39)40)17-28(24)34-29-18-22(36(41)42)12-14-25(29)32(38)27-16-23(15-26(31)30(27)34)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18H
• InChIKey: DDNBRFJENIHNAA-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 128.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?

The IUPAC name of 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 164963519) is 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

What is the SMILES notation for 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?

The canonical SMILES for 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is O=c1c2ccc([N+](=O)[O-])cc2n2c3cc([N+](=O)[O-])ccc3c(=O)c3cc(N(c4ccccc4)c4ccccc4)cc1c32.

What is the InChIKey of 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?

The InChIKey is DDNBRFJENIHNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4O6/c37-31-24-13-11-21(35(39)40)17-28(24)34-29-18-22(36(41)42)12-14-25(29)32(38)27-16-23(15-26(31)30(27)34)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18H.

What are the key properties of 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?

4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 554.52 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dinitro-11-(N-phenylanilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 164963519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).