5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate

C32H22N10O12S4-4 — CID 71598163

About 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate

5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate (PubChem CID 71598163) has the molecular formula C32H22N10O12S4-4 and a molecular weight of 866.85 g/mol. Its IUPAC name is 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate
• PubChem CID: 71598163
• Molecular Formula: C32H22N10O12S4-4
• Molecular Weight: 866.85 g/mol
• Exact Mass: 866.03
• IUPAC Name: 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2ncnc(Nc3ccc(/C=C/c4ccc(Nc5ncnc(Nc6ccc(S(=O)(=O)[O-])cc6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C32H26N10O12S4/c43-55(44,45)25-11-7-21(8-12-25)37-29-33-17-35-31(41-29)39-23-5-3-19(27(15-23)57(49,50)51)1-2-20-4-6-24(16-28(20)58(52,53)54)40-32-36-18-34-30(42-32)38-22-9-13-26(14-10-22)56(46,47)48/h1-18H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,35,37,39,41)(H2,34,36,38,40,42)/p-4/b2-1+
• InChIKey: FVUKJTPJXIDHHI-OWOJBTEDSA-J
• XLogP: 2.82
• TPSA: 354.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.85
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate?

The IUPAC name of 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate (CID 71598163) is 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate?

The canonical SMILES for 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2ncnc(Nc3ccc(/C=C/c4ccc(Nc5ncnc(Nc6ccc(S(=O)(=O)[O-])cc6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)n2)cc1.

What is the InChIKey of 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate?

The InChIKey is FVUKJTPJXIDHHI-OWOJBTEDSA-J. The full InChI is InChI=1S/C32H26N10O12S4/c43-55(44,45)25-11-7-21(8-12-25)37-29-33-17-35-31(41-29)39-23-5-3-19(27(15-23)57(49,50)51)1-2-20-4-6-24(16-28(20)58(52,53)54)40-32-36-18-34-30(42-32)38-22-9-13-26(14-10-22)56(46,47)48/h1-18H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,35,37,39,41)(H2,34,36,38,40,42)/p-4/b2-1+.

What are the key properties of 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate?

5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate has a molecular weight of 866.85 g/mol, XLogP of 2.82, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfonato-4-[[4-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 71598163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).