2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene

C33H20N6O6 — CID 102079866

About 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene

2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene (PubChem CID 102079866) has the molecular formula C33H20N6O6 and a molecular weight of 596.56 g/mol. Its IUPAC name is 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
• PubChem CID: 102079866
• Molecular Formula: C33H20N6O6
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
• SMILES: O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4ccc2[nH]4)C=C3)cc1
• InChI: InChI=1S/C33H20N6O6/c40-37(41)22-7-1-19(2-8-22)31-25-13-15-27(34-25)32(20-3-9-23(10-4-20)38(42)43)29-17-18-30(36-29)33(28-16-14-26(31)35-28)21-5-11-24(12-6-21)39(44)45/h1-18,34-35H/b31-25-,31-26+,32-27-,32-29-,33-28+,33-30-
• InChIKey: QLIJLOMITRBHGR-SSVYZTFUSA-N
• XLogP: 8.38
• TPSA: 173.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

The IUPAC name of 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene (CID 102079866) is 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene.

What is the SMILES notation for 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

The canonical SMILES for 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene is O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4ccc2[nH]4)C=C3)cc1.

What is the InChIKey of 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

The InChIKey is QLIJLOMITRBHGR-SSVYZTFUSA-N. The full InChI is InChI=1S/C33H20N6O6/c40-37(41)22-7-1-19(2-8-22)31-25-13-15-27(34-25)32(20-3-9-23(10-4-20)38(42)43)29-17-18-30(36-29)33(28-16-14-26(31)35-28)21-5-11-24(12-6-21)39(44)45/h1-18,34-35H/b31-25-,31-26+,32-27-,32-29-,33-28+,33-30-.

What are the key properties of 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene has a molecular weight of 596.56 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene is sourced from PubChem (CID 102079866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).