3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium

C230H297Br2ClFe4N15O12SSe+5 — CID 162286396

IUPAC3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCC2CCCC2C)c2ccc3ccccc3c21.CCC[N+]1=C(/C=C(/C=C2\[Se]c3c(ccc4ccccc34)N2CC2CCCCC2)N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2CCCC2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C\C1=[N+](CCC(C)OC)c2ccccc2C1(C)C.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C46H48N3Se.C44H57N2.C42H42Br2N3O4S.C37H39ClN5O6.C33H47N2O2.4C5H10.8CH3.4Fe/c1-4-30-47-41-27-17-16-26-40(41)46(2,3)43(47)31-38(49(36-21-10-6-11-22-36)37-23-12-7-13-24-37)32-44-48(33-34-18-8-5-9-19-34)42-29-28-35-20-14-15-25-39(35)45(42)50-44;1-6-44(7-2)41(46(31-29-34-20-14-16-32(34)3)39-27-26-35-19-10-11-21-36(35)42(39)44)25-15-24-40-43(4,5)37-22-12-13-23-38(37)45(40)30-28-33-17-8-9-18-33;1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34;1-2-39-33-23-26(42(44)45)15-17-31(33)40(20-19-25-9-6-7-10-25)36(39)29-13-8-14-30(35(29)38)37-41(21-22-48-28-11-4-3-5-12-28)32-18-16-27(43(46)47)24-34(32)49-37;1-24(36-7)20-22-34-28-16-11-9-14-26(28)32(3,4)30(34)18-13-19-31-33(5,6)27-15-10-12-17-29(27)35(31)23-21-25(2)37-8;4*1-2-4-5-3-1;;;;;;;;;;;;/h6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;10-13,15,19,21-27,32-34H,6-9,14,16-18,20,28-31H2,1-5H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;3-5,11-12,15-18,23-25H,2,6-10,13-14,19-22H2,1H3;9,11-14,16-19,24-25H,10,15,20-23H2,1-8H3;4*1-5H2;8*1H3;;;;/q5*+1;;;;;8*-1;4*+2
InChIKeyCJSUSDOFCJYRDE-UHFFFAOYSA-N
MW3993.67 g/mol
LogP61.19
Rot. Bonds53

About 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium (PubChem CID 162286396) has the molecular formula C230H297Br2ClFe4N15O12SSe+5 and a molecular weight of 3993.67 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium
PubChem CID162286396
Molecular FormulaC230H297Br2ClFe4N15O12SSe+5
Molecular Weight3993.67 g/mol
Exact Mass3989.74
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium
SMILESC1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCC2CCCC2C)c2ccc3ccccc3c21.CCC[N+]1=C(/C=C(/C=C2\[Se]c3c(ccc4ccccc34)N2CC2CCCCC2)N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2CCCC2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C\C1=[N+](CCC(C)OC)c2ccccc2C1(C)C.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C46H48N3Se.C44H57N2.C42H42Br2N3O4S.C37H39ClN5O6.C33H47N2O2.4C5H10.8CH3.4Fe/c1-4-30-47-41-27-17-16-26-40(41)46(2,3)43(47)31-38(49(36-21-10-6-11-22-36)37-23-12-7-13-24-37)32-44-48(33-34-18-8-5-9-19-34)42-29-28-35-20-14-15-25-39(35)45(42)50-44;1-6-44(7-2)41(46(31-29-34-20-14-16-32(34)3)39-27-26-35-19-10-11-21-36(35)42(39)44)25-15-24-40-43(4,5)37-22-12-13-23-38(37)45(40)30-28-33-17-8-9-18-33;1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34;1-2-39-33-23-26(42(44)45)15-17-31(33)40(20-19-25-9-6-7-10-25)36(39)29-13-8-14-30(35(29)38)37-41(21-22-48-28-11-4-3-5-12-28)32-18-16-27(43(46)47)24-34(32)49-37;1-24(36-7)20-22-34-28-16-11-9-14-26(28)32(3,4)30(34)18-13-19-31-33(5,6)27-15-10-12-17-29(27)35(31)23-21-25(2)37-8;4*1-2-4-5-3-1;;;;;;;;;;;;/h6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;10-13,15,19,21-27,32-34H,6-9,14,16-18,20,28-31H2,1-5H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;3-5,11-12,15-18,23-25H,2,6-10,13-14,19-22H2,1H3;9,11-14,16-19,24-25H,10,15,20-23H2,1-8H3;4*1-5H2;8*1H3;;;;/q5*+1;;;;;8*-1;4*+2
InChIKeyCJSUSDOFCJYRDE-UHFFFAOYSA-N
XLogP61.19
TPSA228.18 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds53
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003993.67
LogP ≤ 561.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium with MolForge

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Related Compounds

(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;3-[2-(4-bromophenoxy)ethyl]-2-[3-[3-[2-(4-bromophenoxy)ethyl]-6-nitro-1,3-benzothiazol-3-ium-2-yl]-2-phenylsulfanylprop-2-enylidene]-6-methyl-1,3-benzothiazole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole
CID 160603597
CID 162274156
CID 162274156
(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole
CID 158264270
3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium
CID 162286549

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium (CID 162286396) is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium is C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCC2CCCC2C)c2ccc3ccccc3c21.CCC[N+]1=C(/C=C(/C=C2\[Se]c3c(ccc4ccccc34)N2CC2CCCCC2)N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2CCCC2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C\C1=[N+](CCC(C)OC)c2ccccc2C1(C)C.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?
The InChIKey is CJSUSDOFCJYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N3Se.C44H57N2.C42H42Br2N3O4S.C37H39ClN5O6.C33H47N2O2.4C5H10.8CH3.4Fe/c1-4-30-47-41-27-17-16-26-40(41)46(2,3)43(47)31-38(49(36-21-10-6-11-22-36)37-23-12-7-13-24-37)32-44-48(33-34-18-8-5-9-19-34)42-29-28-35-20-14-15-25-39(35)45(42)50-44;1-6-44(7-2)41(46(31-29-34-20-14-16-32(34)3)39-27-26-35-19-10-11-21-36(35)42(39)44)25-15-24-40-43(4,5)37-22-12-13-23-38(37)45(40)30-28-33-17-8-9-18-33;1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34;1-2-39-33-23-26(42(44)45)15-17-31(33)40(20-19-25-9-6-7-10-25)36(39)29-13-8-14-30(35(29)38)37-41(21-22-48-28-11-4-3-5-12-28)32-18-16-27(43(46)47)24-34(32)49-37;1-24(36-7)20-22-34-28-16-11-9-14-26(28)32(3,4)30(34)18-13-19-31-33(5,6)27-15-10-12-17-29(27)35(31)23-21-25(2)37-8;4*1-2-4-5-3-1;;;;;;;;;;;;/h6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;10-13,15,19,21-27,32-34H,6-9,14,16-18,20,28-31H2,1-5H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;3-5,11-12,15-18,23-25H,2,6-10,13-14,19-22H2,1H3;9,11-14,16-19,24-25H,10,15,20-23H2,1-8H3;4*1-5H2;8*1H3;;;;/q5*+1;;;;;8*-1;4*+2.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?
3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium has a molecular weight of 3993.67 g/mol, XLogP of 61.19, 53 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;tetrakis(cyclopentane);(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[2-(2-methylcyclopentyl)ethyl]benzo[e]indole;tetrakis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 162286396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).