2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

C23H17N9O6 — CID 6177337

About 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine

2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 6177337) has the molecular formula C23H17N9O6 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 6177337
• Molecular Formula: C23H17N9O6
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc4c(cc3[N+](=O)[O-])OCO4)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C23H17N9O6/c33-31(34)17-8-6-16(7-9-17)26-22-27-21(25-15-4-2-1-3-5-15)28-23(29-22)30-24-12-14-10-19-20(38-13-37-19)11-18(14)32(35)36/h1-12H,13H2,(H3,25,26,27,28,29,30)/b24-12-
• InChIKey: OWYVVCOHTAGOGW-MSXFZWOLSA-N
• XLogP: 4.35
• TPSA: 191.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 6177337) is 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc4c(cc3[N+](=O)[O-])OCO4)nc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is OWYVVCOHTAGOGW-MSXFZWOLSA-N. The full InChI is InChI=1S/C23H17N9O6/c33-31(34)17-8-6-16(7-9-17)26-22-27-21(25-15-4-2-1-3-5-15)28-23(29-22)30-24-12-14-10-19-20(38-13-37-19)11-18(14)32(35)36/h1-12H,13H2,(H3,25,26,27,28,29,30)/b24-12-.

What are the key properties of 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine?

2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 515.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 6177337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).