6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C26H11N5O7 — CID 89286189

About 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 89286189) has the molecular formula C26H11N5O7 and a molecular weight of 505.40 g/mol. Its IUPAC name is 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

• Compound Name: 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
• PubChem CID: 89286189
• Molecular Formula: C26H11N5O7
• Molecular Weight: 505.40 g/mol
• Exact Mass: 505.07
• IUPAC Name: 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
• SMILES: O=C1c2ccc3c(=O)n4c5cc([N+](=O)[O-])c([N+](=O)[O-])cc5nc4c4ccc(c2c34)C(=O)N1c1ccccc1
• InChI: InChI=1S/C26H11N5O7/c32-24-15-7-6-13-21-14(8-9-16(22(15)21)25(33)28(24)12-4-2-1-3-5-12)26(34)29-18-11-20(31(37)38)19(30(35)36)10-17(18)27-23(13)29/h1-11H
• InChIKey: QEESRPREKUXDCB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 158.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?

The IUPAC name of 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 89286189) is 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

What is the SMILES notation for 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?

The canonical SMILES for 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5cc([N+](=O)[O-])c([N+](=O)[O-])cc5nc4c4ccc(c2c34)C(=O)N1c1ccccc1.

What is the InChIKey of 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?

The InChIKey is QEESRPREKUXDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11N5O7/c32-24-15-7-6-13-21-14(8-9-16(22(15)21)25(33)28(24)12-4-2-1-3-5-12)26(34)29-18-11-20(31(37)38)19(30(35)36)10-17(18)27-23(13)29/h1-11H.

What are the key properties of 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?

6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 505.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 89286189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).