2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C44H36N12 — CID 141338844

About 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 141338844) has the molecular formula C44H36N12 and a molecular weight of 732.86 g/mol. Its IUPAC name is 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 141338844
• Molecular Formula: C44H36N12
• Molecular Weight: 732.86 g/mol
• Exact Mass: 732.32
• IUPAC Name: 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
• SMILES: c1ccc(Nc2nc(NC(=C(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c3ccccc3)c3ccccc3)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C44H36N12/c1-7-19-31(20-8-1)37(49-43-53-39(45-33-23-11-3-12-24-33)51-40(54-43)46-34-25-13-4-14-26-34)38(32-21-9-2-10-22-32)50-44-55-41(47-35-27-15-5-16-28-35)52-42(56-44)48-36-29-17-6-18-30-36/h1-30H,(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)
• InChIKey: PDNCVAAXSCAPTF-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 149.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	732.86
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 141338844) is 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is c1ccc(Nc2nc(NC(=C(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)c3ccccc3)c3ccccc3)nc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

The InChIKey is PDNCVAAXSCAPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N12/c1-7-19-31(20-8-1)37(49-43-53-39(45-33-23-11-3-12-24-33)51-40(54-43)46-34-25-13-4-14-26-34)38(32-21-9-2-10-22-32)50-44-55-41(47-35-27-15-5-16-28-35)52-42(56-44)48-36-29-17-6-18-30-36/h1-30H,(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56).

What are the key properties of 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?

2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 732.86 g/mol, XLogP of 10.08, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-1,2-diphenylethenyl]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 141338844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).