3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate

C144H167BrClF9Fe3N7O6PS — CID 161223954

About 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate

3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate (PubChem CID 161223954) has the molecular formula C144H167BrClF9Fe3N7O6PS and a molecular weight of 2608.88 g/mol. Its IUPAC name is 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate.

Molecular Properties

• Compound Name: 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate
• PubChem CID: 161223954
• Molecular Formula: C144H167BrClF9Fe3N7O6PS
• Molecular Weight: 2608.88 g/mol
• Exact Mass: 2605.92
• IUPAC Name: 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate
• SMILES: C/C=C/CC1(C)/C(=C/C=C/C2=[N+](CCC)c3ccc(-c4ccc(C)cc4)cc3C2(C)CCC(=O)OC2C=CC=C2)Nc2ccccc21.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.CCCCCCN1C(=CC=Cc2sc3ccccc3[n+]2C)C(C)(CCC(=O)CC2C=CC=C2)c2cc(-c3ccccc3)ccc21.CCCC[n+]1c(C=CC=C2N(c3cc(C)cc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc3C2(C)CCCC2C=CC=C2)oc2ccccc21.F[P-](F)(F)(F)(F)F.[Br-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C43H46N2O2.C41H45N2OS.C39H39F3N3O3.3C5H6.6CH3.BrH.ClH.F6P.3Fe/c1-6-8-27-42(4)35-16-11-12-17-37(35)44-39(42)18-13-19-40-43(5,28-26-41(46)47-34-14-9-10-15-34)36-30-33(32-22-20-31(3)21-23-32)24-25-38(36)45(40)29-7-2;1-4-5-6-14-28-43-36-25-24-33(32-18-8-7-9-19-32)30-35(36)41(2,27-26-34(44)29-31-16-10-11-17-31)39(43)22-15-23-40-42(3)37-20-12-13-21-38(37)45-40;1-4-5-22-43-34-15-8-9-16-35(34)48-37(43)18-10-17-36-38(3,21-11-14-28-12-6-7-13-28)32-26-30(45(46)47)19-20-33(32)44(36)31-24-27(2)23-29(25-31)39(40,41)42;3*1-2-4-5-3-1;;;;;;;;;1-7(2,3,4,5)6;;;/h6,8-25,30,34H,7,26-29H2,1-5H3;7-13,15-25,30-31H,4-6,14,26-29H2,1-3H3;6-10,12-13,15-20,23-26,28H,4-5,11,14,21-22H2,1-3H3;3*1-4H,5H2;6*1H3;2*1H;;;;/q;2*+1;;;;6*-1;;;-1;3*+2/p-1/b8-6+
• InChIKey: JKKMBGOLUSPQDA-BQVXRGSNSA-M
• XLogP: 35.43
• TPSA: 128.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2608.88
LogP ≤ 5	35.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate?

The IUPAC name of 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate (CID 161223954) is 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate.

What is the SMILES notation for 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate?

The canonical SMILES for 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate is C/C=C/CC1(C)/C(=C/C=C/C2=[N+](CCC)c3ccc(-c4ccc(C)cc4)cc3C2(C)CCC(=O)OC2C=CC=C2)Nc2ccccc21.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.CCCCCCN1C(=CC=Cc2sc3ccccc3[n+]2C)C(C)(CCC(=O)CC2C=CC=C2)c2cc(-c3ccccc3)ccc21.CCCC[n+]1c(C=CC=C2N(c3cc(C)cc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc3C2(C)CCCC2C=CC=C2)oc2ccccc21.F[P-](F)(F)(F)(F)F.[Br-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate?

The InChIKey is JKKMBGOLUSPQDA-BQVXRGSNSA-M. The full InChI is InChI=1S/C43H46N2O2.C41H45N2OS.C39H39F3N3O3.3C5H6.6CH3.BrH.ClH.F6P.3Fe/c1-6-8-27-42(4)35-16-11-12-17-37(35)44-39(42)18-13-19-40-43(5,28-26-41(46)47-34-14-9-10-15-34)36-30-33(32-22-20-31(3)21-23-32)24-25-38(36)45(40)29-7-2;1-4-5-6-14-28-43-36-25-24-33(32-18-8-7-9-19-32)30-35(36)41(2,27-26-34(44)29-31-16-10-11-17-31)39(43)22-15-23-40-42(3)37-20-12-13-21-38(37)45-40;1-4-5-22-43-34-15-8-9-16-35(34)48-37(43)18-10-17-36-38(3,21-11-14-28-12-6-7-13-28)32-26-30(45(46)47)19-20-33(32)44(36)31-24-27(2)23-29(25-31)39(40,41)42;3*1-2-4-5-3-1;;;;;;;;;1-7(2,3,4,5)6;;;/h6,8-25,30,34H,7,26-29H2,1-5H3;7-13,15-25,30-31H,4-6,14,26-29H2,1-3H3;6-10,12-13,15-20,23-26,28H,4-5,11,14,21-22H2,1-3H3;3*1-4H,5H2;6*1H3;2*1H;;;;/q;2*+1;;;;6*-1;;;-1;3*+2/p-1/b8-6+;;;;;;;;;;;;;;;;;.

What are the key properties of 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate?

3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate has a molecular weight of 2608.88 g/mol, XLogP of 35.43, 35 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[3-[3-(3-cyclopenta-2,4-dien-1-ylpropyl)-3-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-nitroindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium;carbanide;tris(cyclopenta-1,3-diene);cyclopenta-2,4-dien-1-yl 3-[2-[(E,3Z)-3-[3-[(E)-but-2-enyl]-3-methyl-1H-indol-2-ylidene]prop-1-enyl]-3-methyl-5-(4-methylphenyl)-1-propylindol-1-ium-3-yl]propanoate;1-cyclopenta-2,4-dien-1-yl-4-[1-hexyl-3-methyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-phenylindol-3-yl]butan-2-one;tris(iron(2+));bromide;chloride;hexafluorophosphate is sourced from PubChem (CID 161223954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).