6,13-Dichloro-3,10-bis[[4-[[4-chloro-6-[(3-phosphonophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,5-disulfophenyl]amino]-4,11-triphenodioxazinedisulfonic acid

93951-61-2

CAS Name

6,13-Dichloro-3,10-bis[[4-[[4-chloro-6-[(3-phosphonophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,5-disulfophenyl]amino]-4,11-triphenodioxazinedisulfonic acid

Molecular Formula

C₄₈H₃₂Cl₄N₁₄O₂₆P₂S₆

Molecular Mass

1617.00

Other Names and Identifiers

InChI

InChI=1S/C48H32Cl4N14O26P2S6/c49-33-36-40(92-38-22(58-36)8-10-24(42(38)100(88,89)90)56-26-14-32(98(82,83)84)28(16-30(26)96(76,77)78)60-48-64-44(52)62-46(66-48)54-18-4-2-6-20(12-18)94(70,71)72)34(50)35-39(33)91-37-21(57-35)7-9-23(41(37)99(85,86)87)55-25-13-31(97(79,80)81)27(15-29(25)95(73,74)75)59-47-63-43(51)61-45(65-47)53-17-3-1-5-19(11-17)93(67,68)69/h1-16,55-56H,(H2,67,68,69)(H2,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H2,53,59,61,63,65)(H2,54,60,62,64,66)

InChIKey

InChIKey=KVSSMMDSKZGFII-UHFFFAOYSA-N

SMILES

S(=O)(=O)(O)C1=C2C(N=C3C(O2)=C(Cl)C=4C(=C3Cl)OC=5C(N4)=CC=C(NC6=C(S(=O)(=O)O)C=C(NC=7N=C(NC8=CC(P(=O)(O)O)=CC=C8)N=C(Cl)N7)C(S(=O)(=O)O)=C6)C5S(=O)(=O)O)=CC=C1NC9=C(S(=O)(=O)O)C=C(NC=%10N=C(NC%11=CC(P(=O)(O)O)=CC=C%11)N=C(Cl)N%10)C(S(=O)(=O)O)=C9

Canonical SMILES

O=P(O)(O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC=3C=C(C(=CC3S(=O)(=O)O)NC4=CC=C5N=C6C(Cl)=C7OC8=C(N=C7C(Cl)=C6OC5=C4S(=O)(=O)O)C=CC(NC9=CC(=C(C=C9S(=O)(=O)O)NC=%10N=C(Cl)N=C(N%10)NC%11=CC=CC(=C%11)P(=O)(O)O)S(=O)(=O)O)=C8S(=O)(=O)O)S(=O)(=O)O

Other Names for this Substance