1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))

C158H196F5Fe3N6+3 — CID 162276759

About 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))

1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)) (PubChem CID 162276759) has the molecular formula C158H196F5Fe3N6+3 and a molecular weight of 2441.87 g/mol. Its IUPAC name is 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)).

Molecular Properties

• Compound Name: 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))
• PubChem CID: 162276759
• Molecular Formula: C158H196F5Fe3N6+3
• Molecular Weight: 2441.87 g/mol
• Exact Mass: 2440.35
• IUPAC Name: 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))
• SMILES: C1CCCC1.C1CCCC1.C1CCCC1.C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)CC=C)N(CCCCC2CCCC2)c2ccc3ccccc3c21.C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)N(CCCCC2CCCC2)c2ccc3ccccc3c21.C[N+]1=C(C=CC=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C(F)(F)C(F)=C(F)F)C(C)(C)c2c1ccc1ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/C49H53N2.C45H51N2.C43H44F5N2.3C5H10.6CH3.3Fe/c1-5-33-48(2)45(51(34-16-15-20-36-18-9-10-19-36)43-32-30-39-24-12-14-26-41(39)47(43)48)28-17-27-44-49(3,35-37-21-7-6-8-22-37)46-40-25-13-11-23-38(40)29-31-42(46)50(44)4;1-6-30-44(3)40(46(5)38-28-26-34-20-10-12-22-36(34)42(38)44)24-16-25-41-45(4,31-7-2)43-37-23-13-11-21-35(37)27-29-39(43)47(41)32-15-14-19-33-17-8-9-18-33;1-41(2)35(49(4)33-25-23-29-17-7-9-19-31(29)37(33)41)21-13-22-36-42(3,43(47,48)39(44)40(45)46)38-32-20-10-8-18-30(32)24-26-34(38)50(36)27-12-11-16-28-14-5-6-15-28;3*1-2-4-5-3-1;;;;;;;;;/h5-8,11-14,17,21-32,36H,1,9-10,15-16,18-20,33-35H2,2-4H3;6-7,10-13,16,20-29,33H,1-2,8-9,14-15,17-19,30-32H2,3-5H3;7-10,13,17-26,28H,5-6,11-12,14-16,27H2,1-4H3;3*1-5H2;6*1H3;;;/q3*+1;;;;6*-1;3*+2
• InChIKey: QDSJXAWLDSXUGQ-UHFFFAOYSA-N
• XLogP: 44.92
• TPSA: 18.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2441.87
LogP ≤ 5	44.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))?

The IUPAC name of 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)) (CID 162276759) is 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)).

What is the SMILES notation for 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))?

The canonical SMILES for 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)) is C1CCCC1.C1CCCC1.C1CCCC1.C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)CC=C)N(CCCCC2CCCC2)c2ccc3ccccc3c21.C=CCC1(C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)N(CCCCC2CCCC2)c2ccc3ccccc3c21.C[N+]1=C(C=CC=C2N(CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C(F)(F)C(F)=C(F)F)C(C)(C)c2c1ccc1ccccc21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))?

The InChIKey is QDSJXAWLDSXUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N2.C45H51N2.C43H44F5N2.3C5H10.6CH3.3Fe/c1-5-33-48(2)45(51(34-16-15-20-36-18-9-10-19-36)43-32-30-39-24-12-14-26-41(39)47(43)48)28-17-27-44-49(3,35-37-21-7-6-8-22-37)46-40-25-13-11-23-38(40)29-31-42(46)50(44)4;1-6-30-44(3)40(46(5)38-28-26-34-20-10-12-22-36(34)42(38)44)24-16-25-41-45(4,31-7-2)43-37-23-13-11-21-35(37)27-29-39(43)47(41)32-15-14-19-33-17-8-9-18-33;1-41(2)35(49(4)33-25-23-29-17-7-9-19-31(29)37(33)41)21-13-22-36-42(3,43(47,48)39(44)40(45)46)38-32-20-10-8-18-30(32)24-26-34(38)50(36)27-12-11-16-28-14-5-6-15-28;3*1-2-4-5-3-1;;;;;;;;;/h5-8,11-14,17,21-32,36H,1,9-10,15-16,18-20,33-35H2,2-4H3;6-7,10-13,16,20-29,33H,1-2,8-9,14-15,17-19,30-32H2,3-5H3;7-10,13,17-26,28H,5-6,11-12,14-16,27H2,1-4H3;3*1-5H2;6*1H3;;;/q3*+1;;;;6*-1;3*+2.

What are the key properties of 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+))?

1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)) has a molecular weight of 2441.87 g/mol, XLogP of 44.92, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium;carbanide;tris(cyclopentane);2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;2-[3-[3-(4-cyclopentylbutyl)-1-methyl-1-prop-2-enylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethyl-1-prop-2-enylbenzo[e]indol-3-ium;tris(iron(2+)) is sourced from PubChem (CID 162276759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).