dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate

C38H28N8O8 — CID 134286326

About dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate

dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate (PubChem CID 134286326) has the molecular formula C38H28N8O8 and a molecular weight of 724.69 g/mol. Its IUPAC name is dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate
• PubChem CID: 134286326
• Molecular Formula: C38H28N8O8
• Molecular Weight: 724.69 g/mol
• Exact Mass: 724.20
• IUPAC Name: dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate
• SMILES: O=C(OCc1ccccc1)c1nc(N=Nc2nc(C(=O)OCc3ccccc3)nc(C(=O)OCc3ccccc3)n2)nc(C(=O)OCc2ccccc2)n1
• InChI: InChI=1S/C38H28N8O8/c47-33(51-21-25-13-5-1-6-14-25)29-39-30(34(48)52-22-26-15-7-2-8-16-26)42-37(41-29)45-46-38-43-31(35(49)53-23-27-17-9-3-10-18-27)40-32(44-38)36(50)54-24-28-19-11-4-12-20-28/h1-20H,21-24H2
• InChIKey: BJTGJPHCILTMGU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 207.26 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate?

The IUPAC name of dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate (CID 134286326) is dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate.

What is the SMILES notation for dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate?

The canonical SMILES for dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate is O=C(OCc1ccccc1)c1nc(N=Nc2nc(C(=O)OCc3ccccc3)nc(C(=O)OCc3ccccc3)n2)nc(C(=O)OCc2ccccc2)n1.

What is the InChIKey of dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate?

The InChIKey is BJTGJPHCILTMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N8O8/c47-33(51-21-25-13-5-1-6-14-25)29-39-30(34(48)52-22-26-15-7-2-8-16-26)42-37(41-29)45-46-38-43-31(35(49)53-23-27-17-9-3-10-18-27)40-32(44-38)36(50)54-24-28-19-11-4-12-20-28/h1-20H,21-24H2.

What are the key properties of dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate?

dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate has a molecular weight of 724.69 g/mol, XLogP of 5.90, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate is sourced from PubChem (CID 134286326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).