5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium

C153H160BrF3Fe3N8O2+4 — CID 157383743

About 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium

5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium (PubChem CID 157383743) has the molecular formula C153H160BrF3Fe3N8O2+4 and a molecular weight of 2447.45 g/mol. Its IUPAC name is 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium.

Molecular Properties

• Compound Name: 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium
• PubChem CID: 157383743
• Molecular Formula: C153H160BrF3Fe3N8O2+4
• Molecular Weight: 2447.45 g/mol
• Exact Mass: 2444.98
• IUPAC Name: 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium
• SMILES: C1=CC(N2C(=CC(=Cc3oc4ccccc4[n+]3CCc3ccccc3)c3ccccc3)Cc3ccc4ccccc4c32)C=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.CC1(C)C(O)=C[N+](CC2C=CC=C2)=C1/C=C(/C=C1/N(CC2C=CC=C2)c2ccc3ccccc3c2C1(C)C)c1ccc(Br)cc1.CC1=[N+](C)c2ccccc2/C1=C/C=C/c1c(C)n(C)c2ccccc12.CC1=[N+](CCC(C)C)c2ccc(C(F)(F)F)cc2/C1=C/C=C/c1c(C)[nH]c2ccccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C41H39BrN2O.C41H33N2O.C27H27F3N2.C23H23N2.3C5H6.6CH3.3Fe/c1-40(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;1-17(2)14-15-32-19(4)22(24-16-20(27(28,29)30)12-13-26(24)32)10-7-9-21-18(3)31-25-11-6-5-8-23(21)25;1-16-18(20-10-5-7-14-22(20)24(16)3)12-9-13-19-17(2)25(4)23-15-8-6-11-21(19)23;3*1-2-4-5-3-1;;;;;;;;;/h5-24,27-29H,25-26H2,1-4H3;1-24,28-29,35H,25-27H2;5-13,16-17H,14-15H2,1-4H3;5-15H,1-4H3;3*1-4H,5H2;6*1H3;;;/q;+1;;+1;;;;6*-1;3*+2/p+2
• InChIKey: BLELXENZAVJHNB-UHFFFAOYSA-P
• XLogP: 39.43
• TPSA: 73.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2447.45
LogP ≤ 5	39.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium?

The IUPAC name of 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium (CID 157383743) is 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium.

What is the SMILES notation for 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium?

The canonical SMILES for 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium is C1=CC(N2C(=CC(=Cc3oc4ccccc4[n+]3CCc3ccccc3)c3ccccc3)Cc3ccc4ccccc4c32)C=C1.C1=CCC=C1.C1=CCC=C1.C1=CCC=C1.CC1(C)C(O)=C[N+](CC2C=CC=C2)=C1/C=C(/C=C1/N(CC2C=CC=C2)c2ccc3ccccc3c2C1(C)C)c1ccc(Br)cc1.CC1=[N+](C)c2ccccc2/C1=C/C=C/c1c(C)n(C)c2ccccc12.CC1=[N+](CCC(C)C)c2ccc(C(F)(F)F)cc2/C1=C/C=C/c1c(C)[nH]c2ccccc12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium?

The InChIKey is BLELXENZAVJHNB-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H39BrN2O.C41H33N2O.C27H27F3N2.C23H23N2.3C5H6.6CH3.3Fe/c1-40(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;1-17(2)14-15-32-19(4)22(24-16-20(27(28,29)30)12-13-26(24)32)10-7-9-21-18(3)31-25-11-6-5-8-23(21)25;1-16-18(20-10-5-7-14-22(20)24(16)3)12-9-13-19-17(2)25(4)23-15-8-6-11-21(19)23;3*1-2-4-5-3-1;;;;;;;;;/h5-24,27-29H,25-26H2,1-4H3;1-24,28-29,35H,25-27H2;5-13,16-17H,14-15H2,1-4H3;5-15H,1-4H3;3*1-4H,5H2;6*1H3;;;/q;+1;;+1;;;;6*-1;3*+2/p+2.

What are the key properties of 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium?

5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium has a molecular weight of 2447.45 g/mol, XLogP of 39.43, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z,3E)-2-(4-bromophenyl)-3-[3-(cyclopenta-2,4-dien-1-ylmethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1-(cyclopenta-2,4-dien-1-ylmethyl)-4,4-dimethylpyrrol-1-ium-3-ol;carbanide;tris(cyclopenta-1,3-diene);2-[3-(1-cyclopenta-2,4-dien-1-yl-3H-benzo[g]indol-2-ylidene)-2-phenylprop-1-enyl]-3-(2-phenylethyl)-1,3-benzoxazol-3-ium;3-[(E,3Z)-3-(1,2-dimethylindol-1-ium-3-ylidene)prop-1-enyl]-1,2-dimethylindole;tris(iron(2+));(3Z)-2-methyl-1-(3-methylbutyl)-3-[(E)-3-(2-methyl-1H-indol-3-yl)prop-2-enylidene]-5-(trifluoromethyl)indol-1-ium is sourced from PubChem (CID 157383743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).