Molecular Structure of 2-((E)-2-(2-Chloro-1-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1H-inden-3-yl)ethenyl)-1,3,3-trimethyl-3H-indolium perchlorate (CAS No.159824-78-9):
Molecular Formula: C35H34Cl2N2O4
Molecular Weight: 617.5615
CAS No: 159824-78-9
H bond acceptors: 6
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 80.52 Å2
Systematic Name: 2-[(E)-2-[(3E)-2-Chloro-3-[(2E)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]inden-1-yl]vinyl]-1,3,3-trimethyl-indol-1-ium perchlorate
InChI: InChI=1/C35H34ClN2.ClHO4/c1-34(2)27-15-9-11-17-29(27)37(5)31(34)21-19-25-23-13-7-8-14-24(23)26(33(25)36)20-22-32-35(3,4)28-16-10-12-18-30(28)38(32)6;2-1(3,4)5/h7-22H,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey: ZXLQWSQIJGPAHT-REWHXWOFAG
Std. InChI: InChI=1S/C35H34ClN2.ClHO4/c1-34(2)27-15-9-11-17-29(27)37(5)31(34)21-19-25-23-13-7-8-14-24(23)26(33(25)36)20-22-32-35(3,4)28-16-10-12-18-30(28)38(32)6;2-1(3,4)5/h7-22H,1-6H3;(H,2,3,4,5)/q+1;/p-1
Std. InChIKey: ZXLQWSQIJGPAHT-UHFFFAOYSA-M
2-((E)-2-(2-Chloro-1-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1H-inden-3-yl)ethenyl)-1,3,3-trimethyl-3H-indolium perchlorate (CAS No.159824-78-9), its synonym is 3H-Indolium, 2-[2-[2-chloro-1-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1H-inden-3-yl]ethenyl]-1,3,3-trimethyl-, perchlorate (9CI) .
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