2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol

C28H21Cl2N9O — CID 136803603

About 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol

2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol (PubChem CID 136803603) has the molecular formula C28H21Cl2N9O and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol.

Molecular Properties

• Compound Name: 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol
• PubChem CID: 136803603
• Molecular Formula: C28H21Cl2N9O
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.12
• IUPAC Name: 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol
• SMILES: Oc1ccc(/N=N/c2ccc(Cl)cc2Cl)cc1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C28H21Cl2N9O/c29-19-11-13-24(23(30)16-19)38-37-22-12-14-25(40)18(15-22)17-31-39-28-35-26(32-20-7-3-1-4-8-20)34-27(36-28)33-21-9-5-2-6-10-21/h1-17,40H,(H3,32,33,34,35,36,39)/b31-17-,38-37+
• InChIKey: LGOUUVNCGDKPSP-QLUZVCPISA-N
• XLogP: 8.23
• TPSA: 132.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol?

The IUPAC name of 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol (CID 136803603) is 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol.

What is the SMILES notation for 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol?

The canonical SMILES for 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol is Oc1ccc(/N=N/c2ccc(Cl)cc2Cl)cc1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1.

What is the InChIKey of 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol?

The InChIKey is LGOUUVNCGDKPSP-QLUZVCPISA-N. The full InChI is InChI=1S/C28H21Cl2N9O/c29-19-11-13-24(23(30)16-19)38-37-22-12-14-25(40)18(15-22)17-31-39-28-35-26(32-20-7-3-1-4-8-20)34-27(36-28)33-21-9-5-2-6-10-21/h1-17,40H,(H3,32,33,34,35,36,39)/b31-17-,38-37+.

What are the key properties of 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol?

2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol has a molecular weight of 570.44 g/mol, XLogP of 8.23, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol is sourced from PubChem (CID 136803603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).