5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C44H36N12O6S2 — CID 18716057

About 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 18716057) has the molecular formula C44H36N12O6S2 and a molecular weight of 892.98 g/mol. Its IUPAC name is 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 18716057
• Molecular Formula: C44H36N12O6S2
• Molecular Weight: 892.98 g/mol
• Exact Mass: 892.23
• IUPAC Name: 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1SOOO
• InChI: InChI=1S/C44H36N12O6S2/c57-61-62-63-37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(58,59)60)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28,57H,(H,58,59,60)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)/b22-21+
• InChIKey: PZXZCWSAZWUPRP-QURGRASLSA-N
• XLogP: 10.36
• TPSA: 242.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	892.98
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 18716057) is 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1SOOO.

What is the InChIKey of 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

The InChIKey is PZXZCWSAZWUPRP-QURGRASLSA-N. The full InChI is InChI=1S/C44H36N12O6S2/c57-61-62-63-37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(58,59)60)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28,57H,(H,58,59,60)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)/b22-21+.

What are the key properties of 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?

5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 892.98 g/mol, XLogP of 10.36, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 18716057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).