2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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

C145H162BrClF12Fe3N7O4PSSe — CID 159127482

About 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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

2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 159127482) has the molecular formula C145H162BrClF12Fe3N7O4PSSe and a molecular weight of 2719.80 g/mol. Its IUPAC name is 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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: 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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: 159127482
• Molecular Formula: C145H162BrClF12Fe3N7O4PSSe
• Molecular Weight: 2719.80 g/mol
• Exact Mass: 2717.80
• IUPAC Name: 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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: 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.CCCC[n+]1c(C=CC=C2N(c3ccccc3)c3ccc(C(F)(F)F)cc3C2(CCCC2C=CC=C2)Cc2ccccc2)[se]c2ccccc21.F[P-](F)(F)(F)(F)F.[Br-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cl-].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C44H42F3N2Se.C41H45N2OS.C39H39F3N3O3.3C5H6.6CH3.BrH.ClH.F6P.3Fe/c1-2-3-30-48-39-23-12-13-24-40(39)50-42(48)26-14-25-41-43(32-34-18-6-4-7-19-34,29-15-20-33-16-10-11-17-33)37-31-35(44(45,46)47)27-28-38(37)49(41)36-21-8-5-9-22-36;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;;;/h4-14,16-19,21-28,31,33H,2-3,15,20,29-30,32H2,1H3;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;;;;/q3*+1;;;;6*-1;;;-1;3*+2/p-2
• InChIKey: ZVMSBGDWXADLRL-UHFFFAOYSA-L
• XLogP: 36.54
• TPSA: 94.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2719.80
LogP ≤ 5	36.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 159127482) is 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 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.CCCC[n+]1c(C=CC=C2N(c3ccccc3)c3ccc(C(F)(F)F)cc3C2(CCCC2C=CC=C2)Cc2ccccc2)[se]c2ccccc21.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 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 ZVMSBGDWXADLRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H42F3N2Se.C41H45N2OS.C39H39F3N3O3.3C5H6.6CH3.BrH.ClH.F6P.3Fe/c1-2-3-30-48-39-23-12-13-24-40(39)50-42(48)26-14-25-41-43(32-34-18-6-4-7-19-34,29-15-20-33-16-10-11-17-33)37-31-35(44(45,46)47)27-28-38(37)49(41)36-21-8-5-9-22-36;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;;;/h4-14,16-19,21-28,31,33H,2-3,15,20,29-30,32H2,1H3;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;;;;/q3*+1;;;;6*-1;;;-1;3*+2/p-2.

What are the key properties of 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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?

2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 2719.80 g/mol, XLogP of 36.54, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-benzyl-3-(3-cyclopenta-2,4-dien-1-ylpropyl)-1-phenyl-5-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]-3-butyl-1,3-benzoselenazol-3-ium;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);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 159127482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).