[4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate

C39H32N12O2 — CID 155065684

About [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate

[4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate (PubChem CID 155065684) has the molecular formula C39H32N12O2 and a molecular weight of 700.77 g/mol. Its IUPAC name is [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
• PubChem CID: 155065684
• Molecular Formula: C39H32N12O2
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.28
• IUPAC Name: [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccc(Nc4nc(Nc5ccccc5)nc(Nc5ccccc5)n4)cc3)n2)cc1
• InChI: InChI=1S/C39H32N12O2/c1-2-33(52)53-32-24-22-31(23-25-32)45-39-50-36(42-28-16-10-5-11-17-28)49-38(51-39)44-30-20-18-29(19-21-30)43-37-47-34(40-26-12-6-3-7-13-26)46-35(48-37)41-27-14-8-4-9-15-27/h2-25H,1H2,(H3,40,41,43,46,47,48)(H3,42,44,45,49,50,51)
• InChIKey: UBZSLMMAZGKAIH-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 175.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

The IUPAC name of [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate (CID 155065684) is [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate.

What is the SMILES notation for [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

The canonical SMILES for [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccc(Nc4nc(Nc5ccccc5)nc(Nc5ccccc5)n4)cc3)n2)cc1.

What is the InChIKey of [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

The InChIKey is UBZSLMMAZGKAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N12O2/c1-2-33(52)53-32-24-22-31(23-25-32)45-39-50-36(42-28-16-10-5-11-17-28)49-38(51-39)44-30-20-18-29(19-21-30)43-37-47-34(40-26-12-6-3-7-13-26)46-35(48-37)41-27-14-8-4-9-15-27/h2-25H,1H2,(H3,40,41,43,46,47,48)(H3,42,44,45,49,50,51).

What are the key properties of [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

[4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate has a molecular weight of 700.77 g/mol, XLogP of 8.61, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate is sourced from PubChem (CID 155065684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).