2-[3,6-bis[(2-butan-2-ylphenyl)amino]-9H-xanthen-9-yl]benzenesulfonic acid

Systemtic Name: 2-[3,6-bis[(2-butan-2-ylphenyl)amino]-9H-xanthen-9-yl]benzenesulfonic acid Openeye Name: 2-[3,6-bis(2-sec-butylanilino)-9H-xanthen-9-yl]benzenesulfonic acid CAS Name: 2-[3,6-bis(2-butan-2-ylanilino)-9H-xanthen-9-yl]benzenesulfonic acid IUPAC Name: 2-[3,6-bis(2-butan-2-ylanilino)-9H-xanthen-9-yl]benzenesulfonic acid Traditional Name: 2-[3,6-bis(2-sec-butylanilino)-9H-xanthen-9-yl]besylic acid Formula: C39H40N2O4S MolecularWeight: 632.8109

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC2=CC3=C(C=C2)C(C4=C(O3)C=C(C=C4)NC5=CC=CC=C5C(C)CC)C6=CC=CC=C6S(=O)(=O)O

Isomeric SMILES

CCC(C)C1=CC=CC=C1NC2=CC3=C(C=C2)C(C4=C(O3)C=C(C=C4)NC5=CC=CC=C5C(C)CC)C6=CC=CC=C6S(=O)(=O)O

InChI

InChI=1S/C39H40N2O4S/c1-5-25(3)29-13-7-10-16-34(29)40-27-19-21-31-36(23-27)45-37-24-28(41-35-17-11-8-14-30(35)26(4)6-2)20-22-32(37)39(31)33-15-9-12-18-38(33)46(42,43)44/h7-26,39-41H,5-6H2,1-4H3,(H,42,43,44)