4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid

4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid · CAS 1558079-49-4

中文名: 暂无
中文别名: 暂无
英文名: 4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid
CAS: 1558079-49-4
CID: 76902391
IUPAC 名称: 4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid

名称与编号

中文名: 暂无
中文别名: 暂无
英文名: 4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid
CAS: 1558079-49-4
CID: 76902391
IUPAC 名称: 4-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid

分子属性

分子式: C54H48ClN2O4+
分子量: 824.4 g/mol
精确质量: 823.3302607 Da
单同位素质量: 823.3302607 Da
XLogP: 12.1
极性表面积: 80.9 Å²
氢键供体: 2
氢键受体: 5
可旋转键: 9
重原子数: 61
净电荷: 1
结构复杂度: 1700

结构标识

InChIKey: SPEHNGMUCASLRM-UHFFFAOYSA-O
SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CC4=CC=C(C=C4)C(=O)O)/C=C/C5=C(/C(=C/C=C/6\C(C7=C(N6CC8=CC=C(C=C8)C(=O)O)C=CC9=CC=CC=C97)(C)C)/CCC5)Cl)C
InChI: InChI=1S/C54H47ClN2O4/c1-53(2)46(56(32-34-16-20-40(21-17-34)51(58)59)44-28-24-36-10-5-7-14-42(36)48(44)53)30-26-38-12-9-13-39(50(38)55)27-31-47-54(3,4)49-43-15-8-6-11-37(43)25-29-45(49)57(47)33-35-18-22-41(23-19-35)52(60)61/h5-8,10-11,14-31H,9,12-13,32-33H2,1-4H3,(H-,58,59,60,61)/p+1