[4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate

C30H24FN7O3 — CID 137059596

About [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate

[4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 137059596) has the molecular formula C30H24FN7O3 and a molecular weight of 549.57 g/mol. Its IUPAC name is [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 137059596
• Molecular Formula: C30H24FN7O3
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.19
• IUPAC Name: [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
• SMILES: COc1cc(/C=N\Nc2n/c(=N\c3ccccc3)[nH]/c(=N/c3ccccc3)[nH]2)ccc1OC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C30H24FN7O3/c1-40-26-18-20(12-17-25(26)41-27(39)21-13-15-22(31)16-14-21)19-32-38-30-36-28(33-23-8-4-2-5-9-23)35-29(37-30)34-24-10-6-3-7-11-24/h2-19H,1H3,(H3,33,34,35,36,37,38)/b32-19-
• InChIKey: FRHKRZOIWZDODB-MZFJOGFUSA-N
• XLogP: 5.02
• TPSA: 129.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?

The IUPAC name of [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 137059596) is [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

What is the SMILES notation for [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?

The canonical SMILES for [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(/C=N\Nc2n/c(=N\c3ccccc3)[nH]/c(=N/c3ccccc3)[nH]2)ccc1OC(=O)c1ccc(F)cc1.

What is the InChIKey of [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?

The InChIKey is FRHKRZOIWZDODB-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H24FN7O3/c1-40-26-18-20(12-17-25(26)41-27(39)21-13-15-22(31)16-14-21)19-32-38-30-36-28(33-23-8-4-2-5-9-23)35-29(37-30)34-24-10-6-3-7-11-24/h2-19H,1H3,(H3,33,34,35,36,37,38)/b32-19-.

What are the key properties of [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?

[4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 549.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[4,6-bis(phenylimino)-1H-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 137059596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).