(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]

C320H342N20O10S+8 — CID 162201011

IUPAC(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]
SMILESC=CCC1(C)C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)CC=C)=[N+](C)c2ccc3ccccc3c21.CC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)C)c3ccc([N+](=O)[O-])cc3C23CCCCC3)C2(CCCCC2)c2cc([N+](=O)[O-])ccc21.CC(C)Oc1ccc(CCN2/C(=C/C=C/C3=[N+](CCc4ccc(OC(C)C)cc4)c4ccc([N+](=O)[O-])cc4C34CCCCC4)C3(CCCCC3)c3cc([N+](=O)[O-])ccc32)cc1.CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21.CCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2cc(C)ccc21.CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C51H59N4O6.C45H41N2.C41H41N2.C39H51N4O4.C39H45N2.C38H41N2.C37H37N2.C30H27N2S/c1-36(2)60-42-20-14-38(15-21-42)26-32-52-46-24-18-40(54(56)57)34-44(46)50(28-7-5-8-29-50)48(52)12-11-13-49-51(30-9-6-10-31-51)45-35-41(55(58)59)19-25-47(45)53(49)33-27-39-16-22-43(23-17-39)61-37(3)4;1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4;1-6-26-43-35-19-12-11-18-34(35)40(2,3)37(43)20-13-21-38-41(4,28-29-22-23-30-14-7-8-16-32(30)27-29)39-33-17-10-9-15-31(33)24-25-36(39)42(38)5;1-28(2)18-24-40-34-16-14-30(42(44)45)26-32(34)38(20-7-5-8-21-38)36(40)12-11-13-37-39(22-9-6-10-23-39)33-27-31(43(46)47)15-17-35(33)41(37)25-19-29(3)4;1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;1-7-24-40-32-22-20-27(2)25-31(32)37(3,4)34(40)18-13-19-35-38(5,26-28-14-9-8-10-15-28)36-30-17-12-11-16-29(30)21-23-33(36)39(35)6;1-7-24-36(3)32(38(5)30-22-20-26-14-9-11-16-28(26)34(30)36)18-13-19-33-37(4,25-8-2)35-29-17-12-10-15-27(29)21-23-31(35)39(33)6;1-30(20-21-11-5-4-6-12-21)27(19-28-32(3)24-15-9-10-16-26(24)33-28)31(2)25-18-17-22-13-7-8-14-23(22)29(25)30/h11-25,34-37H,5-10,26-33H2,1-4H3;5-29H,30-31H2,1-4H3;7-25,27H,6,26,28H2,1-5H3;11-17,26-29H,5-10,18-25H2,1-4H3;11-25H,7-10,26-27H2,1-6H3;8-23,25H,7,24,26H2,1-6H3;7-23H,1-2,24-25H2,3-6H3;4-19H,20H2,1-3H3/q8*+1
InChIKeyZROSITUIZPMORI-UHFFFAOYSA-N
MW4660.45 g/mol
LogP77.35
Rot. Bonds59

About (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]

(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium] (PubChem CID 162201011) has the molecular formula C320H342N20O10S+8 and a molecular weight of 4660.45 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium].

Molecular Properties

Compound Name(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]
PubChem CID162201011
Molecular FormulaC320H342N20O10S+8
Molecular Weight4660.45 g/mol
Exact Mass4656.65
IUPAC Name(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]
SMILESC=CCC1(C)C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)CC=C)=[N+](C)c2ccc3ccccc3c21.CC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)C)c3ccc([N+](=O)[O-])cc3C23CCCCC3)C2(CCCCC2)c2cc([N+](=O)[O-])ccc21.CC(C)Oc1ccc(CCN2/C(=C/C=C/C3=[N+](CCc4ccc(OC(C)C)cc4)c4ccc([N+](=O)[O-])cc4C34CCCCC4)C3(CCCCC3)c3cc([N+](=O)[O-])ccc32)cc1.CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21.CCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2cc(C)ccc21.CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C51H59N4O6.C45H41N2.C41H41N2.C39H51N4O4.C39H45N2.C38H41N2.C37H37N2.C30H27N2S/c1-36(2)60-42-20-14-38(15-21-42)26-32-52-46-24-18-40(54(56)57)34-44(46)50(28-7-5-8-29-50)48(52)12-11-13-49-51(30-9-6-10-31-51)45-35-41(55(58)59)19-25-47(45)53(49)33-27-39-16-22-43(23-17-39)61-37(3)4;1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4;1-6-26-43-35-19-12-11-18-34(35)40(2,3)37(43)20-13-21-38-41(4,28-29-22-23-30-14-7-8-16-32(30)27-29)39-33-17-10-9-15-31(33)24-25-36(39)42(38)5;1-28(2)18-24-40-34-16-14-30(42(44)45)26-32(34)38(20-7-5-8-21-38)36(40)12-11-13-37-39(22-9-6-10-23-39)33-27-31(43(46)47)15-17-35(33)41(37)25-19-29(3)4;1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;1-7-24-40-32-22-20-27(2)25-31(32)37(3,4)34(40)18-13-19-35-38(5,26-28-14-9-8-10-15-28)36-30-17-12-11-16-29(30)21-23-33(36)39(35)6;1-7-24-36(3)32(38(5)30-22-20-26-14-9-11-16-28(26)34(30)36)18-13-19-33-37(4,25-8-2)35-29-17-12-10-15-27(29)21-23-31(35)39(33)6;1-30(20-21-11-5-4-6-12-21)27(19-28-32(3)24-15-9-10-16-26(24)33-28)31(2)25-18-17-22-13-7-8-14-23(22)29(25)30/h11-25,34-37H,5-10,26-33H2,1-4H3;5-29H,30-31H2,1-4H3;7-25,27H,6,26,28H2,1-5H3;11-17,26-29H,5-10,18-25H2,1-4H3;11-25H,7-10,26-27H2,1-6H3;8-23,25H,7,24,26H2,1-6H3;7-23H,1-2,24-25H2,3-6H3;4-19H,20H2,1-3H3/q8*+1
InChIKeyZROSITUIZPMORI-UHFFFAOYSA-N
XLogP77.35
TPSA241.89 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds59
Heavy Atoms351
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004660.45
LogP ≤ 577.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium] with MolForge

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What is the IUPAC name of (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]?
The IUPAC name of (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium] (CID 162201011) is (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium].
What is the SMILES notation for (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]?
The canonical SMILES for (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium] is C=CCC1(C)C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)CC=C)=[N+](C)c2ccc3ccccc3c21.CC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)C)c3ccc([N+](=O)[O-])cc3C23CCCCC3)C2(CCCCC2)c2cc([N+](=O)[O-])ccc21.CC(C)Oc1ccc(CCN2/C(=C/C=C/C3=[N+](CCc4ccc(OC(C)C)cc4)c4ccc([N+](=O)[O-])cc4C34CCCCC4)C3(CCCCC3)c3cc([N+](=O)[O-])ccc32)cc1.CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.CCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21.CCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2cc(C)ccc21.CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.CN1C(=Cc2sc3ccccc3[n+]2C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]?
The InChIKey is ZROSITUIZPMORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N4O6.C45H41N2.C41H41N2.C39H51N4O4.C39H45N2.C38H41N2.C37H37N2.C30H27N2S/c1-36(2)60-42-20-14-38(15-21-42)26-32-52-46-24-18-40(54(56)57)34-44(46)50(28-7-5-8-29-50)48(52)12-11-13-49-51(30-9-6-10-31-51)45-35-41(55(58)59)19-25-47(45)53(49)33-27-39-16-22-43(23-17-39)61-37(3)4;1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4;1-6-26-43-35-19-12-11-18-34(35)40(2,3)37(43)20-13-21-38-41(4,28-29-22-23-30-14-7-8-16-32(30)27-29)39-33-17-10-9-15-31(33)24-25-36(39)42(38)5;1-28(2)18-24-40-34-16-14-30(42(44)45)26-32(34)38(20-7-5-8-21-38)36(40)12-11-13-37-39(22-9-6-10-23-39)33-27-31(43(46)47)15-17-35(33)41(37)25-19-29(3)4;1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;1-7-24-40-32-22-20-27(2)25-31(32)37(3,4)34(40)18-13-19-35-38(5,26-28-14-9-8-10-15-28)36-30-17-12-11-16-29(30)21-23-33(36)39(35)6;1-7-24-36(3)32(38(5)30-22-20-26-14-9-11-16-28(26)34(30)36)18-13-19-33-37(4,25-8-2)35-29-17-12-10-15-27(29)21-23-31(35)39(33)6;1-30(20-21-11-5-4-6-12-21)27(19-28-32(3)24-15-9-10-16-26(24)33-28)31(2)25-18-17-22-13-7-8-14-23(22)29(25)30/h11-25,34-37H,5-10,26-33H2,1-4H3;5-29H,30-31H2,1-4H3;7-25,27H,6,26,28H2,1-5H3;11-17,26-29H,5-10,18-25H2,1-4H3;11-25H,7-10,26-27H2,1-6H3;8-23,25H,7,24,26H2,1-6H3;7-23H,1-2,24-25H2,3-6H3;4-19H,20H2,1-3H3/q8*+1.
What are the key properties of (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium]?
(2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium] has a molecular weight of 4660.45 g/mol, XLogP of 77.35, 59 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole;2-[(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium;1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;(2E)-2-[(E)-3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-prop-2-enylbenzo[e]indole;(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indole;1'-(3-methylbutyl)-2'-[(E,3E)-3-[1'-(3-methylbutyl)-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium];5'-nitro-2'-[(E,3E)-3-[5'-nitro-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indol-1-ium] is sourced from PubChem (CID 162201011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).