(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole

C175H186ClFeN13O10Se+4 — CID 158264270

About (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole

(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole (PubChem CID 158264270) has the molecular formula C175H186ClFeN13O10Se+4 and a molecular weight of 2801.75 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole
• PubChem CID: 158264270
• Molecular Formula: C175H186ClFeN13O10Se+4
• Molecular Weight: 2801.75 g/mol
• Exact Mass: 2800.26
• IUPAC Name: (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole
• SMILES: C1=CCC=C1.CCC1(C)/C(=C\C(=C\C2=[N+](Cc3ccccc3)c3ccc4ccccc4c3C2(C)C)c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)c2ccc3ccccc3c21.CCC[N+]1=C(/C=C(/C=C2\[Se]c3c(ccc4ccccc34)N2CC2CCCCC2)N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2C=CC=C2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)OC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[CH3-].[CH3-].[Fe+2]
• InChI: InChI=1S/C52H46N3O2.C46H48N3Se.C37H35ClN5O6.C33H45N2O2.C5H6.2CH3.Fe/c1-5-52(4)48(54(35-37-18-10-7-11-19-37)46-31-27-40-21-13-15-23-44(40)50(46)52)33-41(38-24-28-42(29-25-38)55(56)57)32-47-51(2,3)49-43-22-14-12-20-39(43)26-30-45(49)53(47)34-36-16-8-6-9-17-36;1-4-30-47-41-27-17-16-26-40(41)46(2,3)43(47)31-38(49(36-21-10-6-11-22-36)37-23-12-7-13-24-37)32-44-48(33-34-18-8-5-9-19-34)42-29-28-35-20-14-15-25-39(35)45(42)50-44;1-2-39-33-23-26(42(44)45)15-17-31(33)40(20-19-25-9-6-7-10-25)36(39)29-13-8-14-30(35(29)38)37-41(21-22-48-28-11-4-3-5-12-28)32-18-16-27(43(46)47)24-34(32)49-37;1-24(36-7)20-22-34-28-16-11-9-14-26(28)32(3,4)30(34)18-13-19-31-33(5,6)27-15-10-12-17-29(27)35(31)23-21-25(2)37-8;1-2-4-5-3-1;;;/h6-33H,5,34-35H2,1-4H3;6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;3-7,9-12,15-18,23-25H,2,8,13-14,19-22H2,1H3;9-19,24-25H,20-23H2,1-8H3;1-4H,5H2;2*1H3;/q4*+1;;2*-1;+2
• InChIKey: GIFYZUUEBFSHEX-UHFFFAOYSA-N
• XLogP: 41.44
• TPSA: 202.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2801.75
LogP ≤ 5	41.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole?

The IUPAC name of (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole (CID 158264270) is (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole.

What is the SMILES notation for (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole?

The canonical SMILES for (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole is C1=CCC=C1.CCC1(C)/C(=C\C(=C\C2=[N+](Cc3ccccc3)c3ccc4ccccc4c3C2(C)C)c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)c2ccc3ccccc3c21.CCC[N+]1=C(/C=C(/C=C2\[Se]c3c(ccc4ccccc34)N2CC2CCCCC2)N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C2/CCCC(c3oc4cc([N+](=O)[O-])ccc4[n+]3CCOc3ccccc3)=C2Cl)N(CCC2C=CC=C2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1/C(=C/C=C/C2=[N+](CCC(C)OC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[CH3-].[CH3-].[Fe+2].

What is the InChIKey of (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole?

The InChIKey is GIFYZUUEBFSHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N3O2.C46H48N3Se.C37H35ClN5O6.C33H45N2O2.C5H6.2CH3.Fe/c1-5-52(4)48(54(35-37-18-10-7-11-19-37)46-31-27-40-21-13-15-23-44(40)50(46)52)33-41(38-24-28-42(29-25-38)55(56)57)32-47-51(2,3)49-43-22-14-12-20-39(43)26-30-45(49)53(47)34-36-16-8-6-9-17-36;1-4-30-47-41-27-17-16-26-40(41)46(2,3)43(47)31-38(49(36-21-10-6-11-22-36)37-23-12-7-13-24-37)32-44-48(33-34-18-8-5-9-19-34)42-29-28-35-20-14-15-25-39(35)45(42)50-44;1-2-39-33-23-26(42(44)45)15-17-31(33)40(20-19-25-9-6-7-10-25)36(39)29-13-8-14-30(35(29)38)37-41(21-22-48-28-11-4-3-5-12-28)32-18-16-27(43(46)47)24-34(32)49-37;1-24(36-7)20-22-34-28-16-11-9-14-26(28)32(3,4)30(34)18-13-19-31-33(5,6)27-15-10-12-17-29(27)35(31)23-21-25(2)37-8;1-2-4-5-3-1;;;/h6-33H,5,34-35H2,1-4H3;6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;3-7,9-12,15-18,23-25H,2,8,13-14,19-22H2,1H3;9-19,24-25H,20-23H2,1-8H3;1-4H,5H2;2*1H3;/q4*+1;;2*-1;+2.

What are the key properties of (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole?

(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole has a molecular weight of 2801.75 g/mol, XLogP of 41.44, 39 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopenta-2,4-dien-1-ylethyl)-3-ethyl-5-nitrobenzimidazol-2-ylidene]cyclohexen-1-yl]-6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium;N-[(Z,3Z)-3-[3-(cyclohexylmethyl)benzo[g][1,3]benzoselenazol-2-ylidene]-1-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-1-en-2-yl]-N-phenylaniline;cyclopenta-1,3-diene;iron(2+);(2E)-1-(3-methoxybutyl)-2-[(E)-3-[1-(3-methoxybutyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole is sourced from PubChem (CID 158264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).