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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))

C311H415Br3ClF3Fe9N16O13S+6 — CID 162274156

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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))
SMILESC(=C(C=C1Cc2ccc3ccccc3c2N1C1CCCC1)c1ccccc1)c1oc2ccccc2[n+]1CCc1ccccc1.C1=CCC=C1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC(=C\C1=[N+](CC(=O)CC2CCCC2)c2ccc(C)cc2C1(C)C)/C=C1/N(CCCC2CCCC2)c2ccc(C(F)(F)F)cc2C1(C)C.CC1(C)C(O)=C[N+](CC2CCCC2)=C1/C=C(/C=C1/N(CC2CCCC2)c2ccc3ccccc3c2C1(C)C)c1ccc(Br)cc1.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCCC2CCCC2C)c2ccc3ccccc3c21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2C=CC=C2)c2ccc([N+](=O)[O-])cc21.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-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C45H59N2.C42H42Br2N3O4S.C42H54F3N2O.C41H47BrN2O.C41H37N2O.C37H35ClN5O6.8C5H10.C5H6.18CH3.9Fe/c1-6-45(7-2)42(27-15-26-41-44(4,5)38-24-12-13-25-39(38)47(41)32-30-34-18-8-9-19-34)46(31-16-22-35-21-14-17-33(35)3)40-29-28-36-20-10-11-23-37(36)43(40)45;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;1-28-17-19-37-34(22-28)40(3,4)39(47(37)27-33(48)25-31-14-9-10-15-31)24-29(2)23-38-41(5,6)35-26-32(42(43,44)45)18-20-36(35)46(38)21-11-16-30-12-7-8-13-30;1-40(2)36(43(27-38(40)45)25-28-11-5-6-12-28)23-32(30-17-20-33(42)21-18-30)24-37-41(3,4)39-34-16-10-9-15-31(34)19-22-35(39)44(37)26-29-13-7-8-14-29;1-3-13-30(14-4-1)25-26-42-38-21-11-12-22-39(38)44-40(42)29-34(31-15-5-2-6-16-31)28-36-27-33-24-23-32-17-7-10-20-37(32)41(33)43(36)35-18-8-9-19-35;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;9*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-13,15,20,23-29,33-35H,6-9,14,16-19,21-22,30-32H2,1-5H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;17-20,22-24,26,30-31H,7-16,21,25,27H2,1-6H3;9-10,15-24,27-29H,5-8,11-14,25-26H2,1-4H3;1-7,10-17,20-24,28-29,35H,8-9,18-19,25-27H2;3-7,9-12,15-18,23-25H,2,8,13-14,19-22H2,1H3;8*1-5H2;1-4H,5H2;18*1H3;;;;;;;;;/q3*+1;;2*+1;;;;;;;;;;18*-1;9*+2/p+1
InChIKeyLSDHRVVPRCFUOV-UHFFFAOYSA-O
MW5452.67 g/mol
LogP88.63
Rot. Bonds59

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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))

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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)) (PubChem CID 162274156) has the molecular formula C311H415Br3ClF3Fe9N16O13S+6 and a molecular weight of 5452.67 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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)).

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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))
PubChem CID162274156
Molecular FormulaC311H415Br3ClF3Fe9N16O13S+6
Molecular Weight5452.67 g/mol
Exact Mass5446.33
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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))
SMILESC(=C(C=C1Cc2ccc3ccccc3c2N1C1CCCC1)c1ccccc1)c1oc2ccccc2[n+]1CCc1ccccc1.C1=CCC=C1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC(=C\C1=[N+](CC(=O)CC2CCCC2)c2ccc(C)cc2C1(C)C)/C=C1/N(CCCC2CCCC2)c2ccc(C(F)(F)F)cc2C1(C)C.CC1(C)C(O)=C[N+](CC2CCCC2)=C1/C=C(/C=C1/N(CC2CCCC2)c2ccc3ccccc3c2C1(C)C)c1ccc(Br)cc1.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCCC2CCCC2C)c2ccc3ccccc3c21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2C=CC=C2)c2ccc([N+](=O)[O-])cc21.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-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/C45H59N2.C42H42Br2N3O4S.C42H54F3N2O.C41H47BrN2O.C41H37N2O.C37H35ClN5O6.8C5H10.C5H6.18CH3.9Fe/c1-6-45(7-2)42(27-15-26-41-44(4,5)38-24-12-13-25-39(38)47(41)32-30-34-18-8-9-19-34)46(31-16-22-35-21-14-17-33(35)3)40-29-28-36-20-10-11-23-37(36)43(40)45;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;1-28-17-19-37-34(22-28)40(3,4)39(47(37)27-33(48)25-31-14-9-10-15-31)24-29(2)23-38-41(5,6)35-26-32(42(43,44)45)18-20-36(35)46(38)21-11-16-30-12-7-8-13-30;1-40(2)36(43(27-38(40)45)25-28-11-5-6-12-28)23-32(30-17-20-33(42)21-18-30)24-37-41(3,4)39-34-16-10-9-15-31(34)19-22-35(39)44(37)26-29-13-7-8-14-29;1-3-13-30(14-4-1)25-26-42-38-21-11-12-22-39(38)44-40(42)29-34(31-15-5-2-6-16-31)28-36-27-33-24-23-32-17-7-10-20-37(32)41(33)43(36)35-18-8-9-19-35;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;9*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-13,15,20,23-29,33-35H,6-9,14,16-19,21-22,30-32H2,1-5H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;17-20,22-24,26,30-31H,7-16,21,25,27H2,1-6H3;9-10,15-24,27-29H,5-8,11-14,25-26H2,1-4H3;1-7,10-17,20-24,28-29,35H,8-9,18-19,25-27H2;3-7,9-12,15-18,23-25H,2,8,13-14,19-22H2,1H3;8*1-5H2;1-4H,5H2;18*1H3;;;;;;;;;/q3*+1;;2*+1;;;;;;;;;;18*-1;9*+2/p+1
InChIKeyLSDHRVVPRCFUOV-UHFFFAOYSA-O
XLogP88.63
TPSA264.04 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds59
Heavy Atoms357
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005452.67
LogP ≤ 588.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)) with MolForge

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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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))?
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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)) (CID 162274156) 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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)).
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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))?
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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)) is C(=C(C=C1Cc2ccc3ccccc3c2N1C1CCCC1)c1ccccc1)c1oc2ccccc2[n+]1CCc1ccccc1.C1=CCC=C1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.C1CCCC1.CC(=C\C1=[N+](CC(=O)CC2CCCC2)c2ccc(C)cc2C1(C)C)/C=C1/N(CCCC2CCCC2)c2ccc(C(F)(F)F)cc2C1(C)C.CC1(C)C(O)=C[N+](CC2CCCC2)=C1/C=C(/C=C1/N(CC2CCCC2)c2ccc3ccccc3c2C1(C)C)c1ccc(Br)cc1.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3CCCC3)c3ccccc3C2(C)C)N(CCCC2CCCC2C)c2ccc3ccccc3c21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2C=CC=C2)c2ccc([N+](=O)[O-])cc21.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-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))?
The InChIKey is LSDHRVVPRCFUOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H59N2.C42H42Br2N3O4S.C42H54F3N2O.C41H47BrN2O.C41H37N2O.C37H35ClN5O6.8C5H10.C5H6.18CH3.9Fe/c1-6-45(7-2)42(27-15-26-41-44(4,5)38-24-12-13-25-39(38)47(41)32-30-34-18-8-9-19-34)46(31-16-22-35-21-14-17-33(35)3)40-29-28-36-20-10-11-23-37(36)43(40)45;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;1-28-17-19-37-34(22-28)40(3,4)39(47(37)27-33(48)25-31-14-9-10-15-31)24-29(2)23-38-41(5,6)35-26-32(42(43,44)45)18-20-36(35)46(38)21-11-16-30-12-7-8-13-30;1-40(2)36(43(27-38(40)45)25-28-11-5-6-12-28)23-32(30-17-20-33(42)21-18-30)24-37-41(3,4)39-34-16-10-9-15-31(34)19-22-35(39)44(37)26-29-13-7-8-14-29;1-3-13-30(14-4-1)25-26-42-38-21-11-12-22-39(38)44-40(42)29-34(31-15-5-2-6-16-31)28-36-27-33-24-23-32-17-7-10-20-37(32)41(33)43(36)35-18-8-9-19-35;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;9*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;;;;;;;;/h10-13,15,20,23-29,33-35H,6-9,14,16-19,21-22,30-32H2,1-5H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;17-20,22-24,26,30-31H,7-16,21,25,27H2,1-6H3;9-10,15-24,27-29H,5-8,11-14,25-26H2,1-4H3;1-7,10-17,20-24,28-29,35H,8-9,18-19,25-27H2;3-7,9-12,15-18,23-25H,2,8,13-14,19-22H2,1H3;8*1-5H2;1-4H,5H2;18*1H3;;;;;;;;;/q3*+1;;2*+1;;;;;;;;;;18*-1;9*+2/p+1.
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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+))?
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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)) has a molecular weight of 5452.67 g/mol, XLogP of 88.63, 59 rotatable bonds, 1 hydrogen bond donors, and 21 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;5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopentylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopentylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;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;cyclopenta-1,3-diene;octakis(cyclopentane);2-[3-(1-cyclopentyl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;1-cyclopentyl-3-[2-[(E,3E)-3-[1-(3-cyclopentylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3,5-trimethylindol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopentylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopentyl)propyl]benzo[e]indole;nonakis(iron(2+)) is sourced from PubChem (CID 162274156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).