(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole

C191H180ClF6N12O8+5 — CID 161366642

About (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole

(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole (PubChem CID 161366642) has the molecular formula C191H180ClF6N12O8+5 and a molecular weight of 2921.06 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole
• PubChem CID: 161366642
• Molecular Formula: C191H180ClF6N12O8+5
• Molecular Weight: 2921.06 g/mol
• Exact Mass: 2918.36
• IUPAC Name: (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole
• SMILES: CC1(C)C(C=CC=C2Cc3ccc4ccccc4c3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=[N+](CCc2ccccc2)c2ccccc21.CCC1(C)/C(=C\C(=C\C2=[N+](Cc3ccccc3)c3ccc4ccccc4c3C2(C)C)c2ccccc2)N(Cc2ccccc2)c2ccc3ccccc3c21.CCC1(CC)C(C=C(C)C=C2C(C)c3ccccc3N2C)=[N+](C)c2ccc(C)cc21.CCCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccccc2)c2cc(Cl)ccc21.O=[N+]([O-])c1ccc2c(c1)O/C(=C\C=C\c1oc3cc([N+](=O)[O-])ccc3[n+]1CCOc1ccccc1)N2CCOc1ccccc1
• InChI: InChI=1S/C52H47N2.C41H33F6N2.C37H38ClN2.C33H27N4O8.C28H35N2/c1-5-52(4)48(54(36-38-21-11-7-12-22-38)46-32-30-41-26-16-18-28-44(41)50(46)52)34-42(39-23-13-8-14-24-39)33-47-51(2,3)49-43-27-17-15-25-40(43)29-31-45(49)53(47)35-37-19-9-6-10-20-37;1-39(2)35-16-8-9-17-36(35)48(22-21-27-11-4-3-5-12-27)37(39)18-10-14-32-23-29-20-19-28-13-6-7-15-34(28)38(29)49(32)33-25-30(40(42,43)44)24-31(26-33)41(45,46)47;1-6-23-40-31-22-20-28(38)24-30(31)37(4,25-26-13-8-7-9-14-26)34(40)18-12-17-33-36(2,3)35-29-16-11-10-15-27(29)19-21-32(35)39(33)5;38-36(39)24-14-16-28-30(22-24)44-32(34(28)18-20-42-26-8-3-1-4-9-26)12-7-13-33-35(19-21-43-27-10-5-2-6-11-27)29-17-15-25(37(40)41)23-31(29)45-33;1-8-28(9-2)23-16-19(3)14-15-25(23)30(7)27(28)18-20(4)17-26-21(5)22-12-10-11-13-24(22)29(26)6/h6-34H,5,35-36H2,1-4H3;3-20,24-26H,21-23H2,1-2H3;7-22,24H,6,23,25H2,1-5H3;1-17,22-23H,18-21H2;10-18,21H,8-9H2,1-7H3/q5*+1
• InChIKey: VPXAERQPAWMEKJ-UHFFFAOYSA-N
• XLogP: 46.94
• TPSA: 159.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2921.06
LogP ≤ 5	46.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole?

The IUPAC name of (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole (CID 161366642) is (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole.

What is the SMILES notation for (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole?

The canonical SMILES for (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole is CC1(C)C(C=CC=C2Cc3ccc4ccccc4c3N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=[N+](CCc2ccccc2)c2ccccc21.CCC1(C)/C(=C\C(=C\C2=[N+](Cc3ccccc3)c3ccc4ccccc4c3C2(C)C)c2ccccc2)N(Cc2ccccc2)c2ccc3ccccc3c21.CCC1(CC)C(C=C(C)C=C2C(C)c3ccccc3N2C)=[N+](C)c2ccc(C)cc21.CCCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccccc2)c2cc(Cl)ccc21.O=[N+]([O-])c1ccc2c(c1)O/C(=C\C=C\c1oc3cc([N+](=O)[O-])ccc3[n+]1CCOc1ccccc1)N2CCOc1ccccc1.

What is the InChIKey of (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole?

The InChIKey is VPXAERQPAWMEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N2.C41H33F6N2.C37H38ClN2.C33H27N4O8.C28H35N2/c1-5-52(4)48(54(36-38-21-11-7-12-22-38)46-32-30-41-26-16-18-28-44(41)50(46)52)34-42(39-23-13-8-14-24-39)33-47-51(2,3)49-43-27-17-15-25-40(43)29-31-45(49)53(47)35-37-19-9-6-10-20-37;1-39(2)35-16-8-9-17-36(35)48(22-21-27-11-4-3-5-12-27)37(39)18-10-14-32-23-29-20-19-28-13-6-7-15-34(28)38(29)49(32)33-25-30(40(42,43)44)24-31(26-33)41(45,46)47;1-6-23-40-31-22-20-28(38)24-30(31)37(4,25-26-13-8-7-9-14-26)34(40)18-12-17-33-36(2,3)35-29-16-11-10-15-27(29)19-21-32(35)39(33)5;38-36(39)24-14-16-28-30(22-24)44-32(34(28)18-20-42-26-8-3-1-4-9-26)12-7-13-33-35(19-21-43-27-10-5-2-6-11-27)29-17-15-25(37(40)41)23-31(29)45-33;1-8-28(9-2)23-16-19(3)14-15-25(23)30(7)27(28)18-20(4)17-26-21(5)22-12-10-11-13-24(22)29(26)6/h6-34H,5,35-36H2,1-4H3;3-20,24-26H,21-23H2,1-2H3;7-22,24H,6,23,25H2,1-5H3;1-17,22-23H,18-21H2;10-18,21H,8-9H2,1-7H3/q5*+1.

What are the key properties of (2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole?

(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole has a molecular weight of 2921.06 g/mol, XLogP of 46.94, 36 rotatable bonds, 0 hydrogen bond donors, and 13 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-phenylprop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;2-[(E,3E)-3-(3-benzyl-5-chloro-3-methyl-1-propylindol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium;1-[3,5-bis(trifluoromethyl)phenyl]-2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]prop-2-enylidene]-3H-benzo[g]indole;2-[3-(1,3-dimethyl-3H-indol-2-ylidene)-2-methylprop-1-enyl]-3,3-diethyl-1,5-dimethylindol-1-ium;(2Z)-6-nitro-2-[(E)-3-[6-nitro-3-(2-phenoxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenoxyethyl)-1,3-benzoxazole is sourced from PubChem (CID 161366642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).