5-[(4,6-Dianilino-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

HCID 95130

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Basic information

CAS: 88-38-0
Standard SMILES: O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1S(=O)(=O)O
InChIKey: HRHCYUBSBRXMIN-UHFFFAOYSA-N
Molecular formula: C44H36N12O6S2
Average molar mass: 893 g/mol
Monoisotopic mass: 892.23221926

Names & identifiers

Preferred name: 5-[(4,6-Dianilino-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
IUPAC: 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

Names & synonyms

88-38-05-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acidSCHEMBL168452DTXSID908918234,4'-Bis(2,4-dianilino-s-triazin-6-ylamino)-2,2'-stilbenedisulfonic acid2,2'-(Ethene-1,2-diyl)bis{5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzene-1-sulfonic acid}

Database identifiers

CAS: 88-38-0
PubChem CID: 95130
DTXSID: DTXSID90891823
EC Number: 201-825-0

Properties

Computed structural properties

XLogP: 9
Topological polar surface area: 275 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 18
Rotatable bonds: 16
Heavy atoms: 64
Formal charge: 0
Complexity: 1,490

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