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

C22H17BrClN7O — CID 137084979

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

4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 137084979) has the molecular formula C22H17BrClN7O and a molecular weight of 510.78 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
• PubChem CID: 137084979
• Molecular Formula: C22H17BrClN7O
• Molecular Weight: 510.78 g/mol
• Exact Mass: 509.04
• IUPAC Name: 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
• SMILES: Oc1c(Cl)cc(Br)cc1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C22H17BrClN7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-13,32H,(H3,26,27,28,29,30,31)/b25-13-
• InChIKey: QDJUVVGXCYWXKT-MXAYSNPKSA-N
• XLogP: 5.93
• TPSA: 107.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?

The IUPAC name of 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (CID 137084979) is 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is Oc1c(Cl)cc(Br)cc1/C=N\Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1.

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

The InChIKey is QDJUVVGXCYWXKT-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H17BrClN7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-13,32H,(H3,26,27,28,29,30,31)/b25-13-.

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

4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 510.78 g/mol, XLogP of 5.93, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137084979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).