2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C28H23ClN8O3 — CID 6299825

About 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 6299825) has the molecular formula C28H23ClN8O3 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 6299825
• Molecular Formula: C28H23ClN8O3
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: Cc1ccc(Nc2nc(N/N=C\c3ccc(-c4ccc(Cl)cc4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C
• InChI: InChI=1S/C28H23ClN8O3/c1-17-3-8-22(15-18(17)2)32-27-33-26(31-21-9-11-23(12-10-21)37(38)39)34-28(35-27)36-30-16-24-13-14-25(40-24)19-4-6-20(29)7-5-19/h3-16H,1-2H3,(H3,31,32,33,34,35,36)/b30-16-
• InChIKey: XIVIGPAMTUYQAB-UHBFCERESA-N
• XLogP: 7.24
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 6299825) is 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is Cc1ccc(Nc2nc(N/N=C\c3ccc(-c4ccc(Cl)cc4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1C.

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

The InChIKey is XIVIGPAMTUYQAB-UHBFCERESA-N. The full InChI is InChI=1S/C28H23ClN8O3/c1-17-3-8-22(15-18(17)2)32-27-33-26(31-21-9-11-23(12-10-21)37(38)39)34-28(35-27)36-30-16-24-13-14-25(40-24)19-4-6-20(29)7-5-19/h3-16H,1-2H3,(H3,31,32,33,34,35,36)/b30-16-.

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

2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 555.00 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 6299825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).