3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium

C172H208Br2ClFe2N13O12SSe+4 — CID 162286549

About 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium (PubChem CID 162286549) has the molecular formula C172H208Br2ClFe2N13O12SSe+4 and a molecular weight of 3067.61 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium.

Molecular Properties

• Compound Name: 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium
• PubChem CID: 162286549
• Molecular Formula: C172H208Br2ClFe2N13O12SSe+4
• Molecular Weight: 3067.61 g/mol
• Exact Mass: 3064.17
• IUPAC Name: 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium
• SMILES: C1CCCC1.C1CCCC1.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(CCC2CCCC2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C\C1=[N+](CCC(C)OC)c2ccccc2C1(C)C.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
• InChI: InChI=1S/C46H48N3Se.C42H42Br2N3O4S.C37H39ClN5O6.C33H47N2O2.2C5H10.4CH3.2Fe/c1-4-30-47-41-27-17-16-26-40(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;1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34;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;2*1-2-4-5-3-1;;;;;;/h6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;3-5,11-12,15-18,23-25H,2,6-10,13-14,19-22H2,1H3;9,11-14,16-19,24-25H,10,15,20-23H2,1-8H3;2*1-5H2;4*1H3;;/q4*+1;;;4*-1;2*+2
• InChIKey: MVYQJBATRGDGTN-UHFFFAOYSA-N
• XLogP: 43.85
• TPSA: 221.93 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3067.61
LogP ≤ 5	43.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?

The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium (CID 162286549) is 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium.

What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?

The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium is C1CCCC1.C1CCCC1.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(CCC2CCCC2)c2ccc([N+](=O)[O-])cc21.COC(C)CCN1C2=C(CCC=C2)C(C)(C)/C1=C\C=C\C1=[N+](CCC(C)OC)c2ccccc2C1(C)C.Cc1ccc2c(c1)sc(/C=C/C=C1/N(CCOc3ccc(Br)cc3)c3ccc([N+](=O)[O-])cc3C1(C)CC1CCCC1)[n+]2CCOc1ccc(Br)cc1.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].

What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?

The InChIKey is MVYQJBATRGDGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N3Se.C42H42Br2N3O4S.C37H39ClN5O6.C33H47N2O2.2C5H10.4CH3.2Fe/c1-4-30-47-41-27-17-16-26-40(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;1-29-10-20-38-39(26-29)52-41(46(38)23-25-51-35-18-13-32(44)14-19-35)9-5-8-40-42(2,28-30-6-3-4-7-30)36-27-33(47(48)49)15-21-37(36)45(40)22-24-50-34-16-11-31(43)12-17-34;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;2*1-2-4-5-3-1;;;;;;/h6-7,10-17,20-29,31-32,34H,4-5,8-9,18-19,30,33H2,1-3H3;5,8-21,26-27,30H,3-4,6-7,22-25,28H2,1-2H3;3-5,11-12,15-18,23-25H,2,6-10,13-14,19-22H2,1H3;9,11-14,16-19,24-25H,10,15,20-23H2,1-8H3;2*1-5H2;4*1H3;;/q4*+1;;;4*-1;2*+2.

What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium?

3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium has a molecular weight of 3067.61 g/mol, XLogP of 43.85, 43 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromophenoxy)ethyl]-2-[(E,3E)-3-[1-[2-(4-bromophenoxy)ethyl]-3-(cyclopentylmethyl)-3-methyl-5-nitroindol-2-ylidene]prop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;carbanide;2-[(3E)-2-chloro-3-[1-(2-cyclopentylethyl)-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;bis(cyclopentane);bis(iron(2+));1-(3-methoxybutyl)-2-[(E,3E)-3-[1-(3-methoxybutyl)-3,3-dimethyl-4,5-dihydroindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 162286549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).