3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))

C164H192Br2F6Fe5N7O5S+3 — CID 159673171

About 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)) (PubChem CID 159673171) has the molecular formula C164H192Br2F6Fe5N7O5S+3 and a molecular weight of 2926.47 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)).

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))
• PubChem CID: 159673171
• Molecular Formula: C164H192Br2F6Fe5N7O5S+3
• Molecular Weight: 2926.47 g/mol
• Exact Mass: 2922.97
• IUPAC Name: 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))
• SMILES: C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.CC(=C\C1=[N+](CC(=O)CC2C=CC=C2)c2ccc(C(F)(F)F)cc2C1(C)C)/C=C1/N(CCCC2C=CC=C2)c2ccc(C(F)(F)F)cc2C1(C)C.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3C=CC=C3)c3ccccc3C2(C)C)N(CCCC2C=CC=C2C)c2ccc3ccccc3c21.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1C=CC=C1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C45H51N2.C42H38Br2N3O4S.C42H43F6N2O.5C5H6.10CH3.5Fe/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;1-27(21-37-39(2,3)33-24-30(41(43,44)45)16-18-35(33)49(37)20-10-15-28-11-6-7-12-28)22-38-40(4,5)34-25-31(42(46,47)48)17-19-36(34)50(38)26-32(51)23-29-13-8-9-14-29;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h8-15,17-21,23-29,34-35H,6-7,16,22,30-32H2,1-5H3;3-21,26-27,30H,22-25,28H2,1-2H3;6-9,11-14,16-19,21-22,24-25,28-29H,10,15,20,23,26H2,1-5H3;5*1-4H,5H2;10*1H3;;;;;/q3*+1;;;;;;10*-1;5*+2
• InChIKey: MUGHVOGTHUQAOH-UHFFFAOYSA-N
• XLogP: 45.13
• TPSA: 98.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2926.47
LogP ≤ 5	45.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))?

The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)) (CID 159673171) is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)).

What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))?

The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)) is C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.CC(=C\C1=[N+](CC(=O)CC2C=CC=C2)c2ccc(C(F)(F)F)cc2C1(C)C)/C=C1/N(CCCC2C=CC=C2)c2ccc(C(F)(F)F)cc2C1(C)C.CCC1(CC)/C(=C\C=C\C2=[N+](CCC3C=CC=C3)c3ccccc3C2(C)C)N(CCCC2C=CC=C2C)c2ccc3ccccc3c21.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1C=CC=C1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[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-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))?

The InChIKey is MUGHVOGTHUQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N2.C42H38Br2N3O4S.C42H43F6N2O.5C5H6.10CH3.5Fe/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;1-27(21-37-39(2,3)33-24-30(41(43,44)45)16-18-35(33)49(37)20-10-15-28-11-6-7-12-28)22-38-40(4,5)34-25-31(42(46,47)48)17-19-36(34)50(38)26-32(51)23-29-13-8-9-14-29;5*1-2-4-5-3-1;;;;;;;;;;;;;;;/h8-15,17-21,23-29,34-35H,6-7,16,22,30-32H2,1-5H3;3-21,26-27,30H,22-25,28H2,1-2H3;6-9,11-14,16-19,21-22,24-25,28-29H,10,15,20,23,26H2,1-5H3;5*1-4H,5H2;10*1H3;;;;;/q3*+1;;;;;;10*-1;5*+2.

What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+))?

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)) has a molecular weight of 2926.47 g/mol, XLogP of 45.13, 34 rotatable bonds, 0 hydrogen bond donors, and 9 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-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;pentakis(cyclopenta-1,3-diene);1-cyclopenta-2,4-dien-1-yl-3-[2-[(E,3E)-3-[1-(3-cyclopenta-2,4-dien-1-ylpropyl)-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]-2-methylprop-1-enyl]-3,3-dimethyl-5-(trifluoromethyl)indol-1-ium-1-yl]propan-2-one;(2E)-2-[(E)-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1,1-diethyl-3-[3-(2-methylcyclopenta-2,4-dien-1-yl)propyl]benzo[e]indole;pentakis(iron(2+)) is sourced from PubChem (CID 159673171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).