1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole

C196H197BrF6N8+4 — CID 158595928

About 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole

1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole (PubChem CID 158595928) has the molecular formula C196H197BrF6N8+4 and a molecular weight of 2858.68 g/mol. Its IUPAC name is 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole
• PubChem CID: 158595928
• Molecular Formula: C196H197BrF6N8+4
• Molecular Weight: 2858.68 g/mol
• Exact Mass: 2855.47
• IUPAC Name: 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole
• SMILES: CC(C)CCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(Cc2ccccc2)(Cc2ccc(F)cc2F)c2c1ccc1ccccc21.CC(C)CCN1C(=CC=CC2=[N+](C)c3ccccc3C23CCCCC3)C(Cc2ccccc2)(Cc2ccc(C(F)(F)F)cc2)c2c1ccc1ccccc21.CC(C)CC[N+]1=C(/C=C/C=C2/N(C)c3c(ccc4ccccc34)C2(Cc2ccccc2)Cc2ccccc2)C(C)(Cc2ccc(Br)cc2F)c2c1ccc1ccccc21.Cc1ccccc1CC1(Cc2ccccc2C)C(=CC=CC2=[N+](CCC(C)C)c3ccccc3C2(C)C)N(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C55H51BrFN2.C49H50F3N2.C47H51N2.C45H45F2N2/c1-38(2)32-33-59-49-31-28-41-20-11-13-22-45(41)52(49)54(3,37-43-26-29-44(56)34-48(43)57)50(59)24-15-25-51-55(35-39-16-7-5-8-17-39,36-40-18-9-6-10-19-40)47-30-27-42-21-12-14-23-46(42)53(47)58(51)4;1-35(2)29-32-54-43-28-25-38-17-8-9-18-40(38)46(43)48(33-36-15-6-4-7-16-36,34-37-23-26-39(27-24-37)49(50,51)52)45(54)22-14-21-44-47(30-12-5-13-31-47)41-19-10-11-20-42(41)53(44)3;1-33(2)29-30-49-41-24-15-14-23-40(41)46(5,6)43(49)25-16-26-44-47(31-37-20-10-8-17-34(37)3,32-38-21-11-9-18-35(38)4)45-39-22-13-12-19-36(39)27-28-42(45)48(44)7;1-31(2)26-27-49-40-25-23-33-16-9-10-17-36(33)43(40)45(29-32-14-7-6-8-15-32,30-34-22-24-35(46)28-38(34)47)42(49)21-13-20-41-44(3,4)37-18-11-12-19-39(37)48(41)5/h5-31,34,38H,32-33,35-37H2,1-4H3;4,6-11,14-28,35H,5,12-13,29-34H2,1-3H3;8-28,33H,29-32H2,1-7H3;6-25,28,31H,26-27,29-30H2,1-5H3/q4*+1
• InChIKey: HVAGJASRMNLQGK-UHFFFAOYSA-N
• XLogP: 48.42
• TPSA: 25.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2858.68
LogP ≤ 5	48.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole?

The IUPAC name of 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole (CID 158595928) is 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole.

What is the SMILES notation for 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole?

The canonical SMILES for 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole is CC(C)CCN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(Cc2ccccc2)(Cc2ccc(F)cc2F)c2c1ccc1ccccc21.CC(C)CCN1C(=CC=CC2=[N+](C)c3ccccc3C23CCCCC3)C(Cc2ccccc2)(Cc2ccc(C(F)(F)F)cc2)c2c1ccc1ccccc21.CC(C)CC[N+]1=C(/C=C/C=C2/N(C)c3c(ccc4ccccc34)C2(Cc2ccccc2)Cc2ccccc2)C(C)(Cc2ccc(Br)cc2F)c2c1ccc1ccccc21.Cc1ccccc1CC1(Cc2ccccc2C)C(=CC=CC2=[N+](CCC(C)C)c3ccccc3C2(C)C)N(C)c2ccc3ccccc3c21.

What is the InChIKey of 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole?

The InChIKey is HVAGJASRMNLQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BrFN2.C49H50F3N2.C47H51N2.C45H45F2N2/c1-38(2)32-33-59-49-31-28-41-20-11-13-22-45(41)52(49)54(3,37-43-26-29-44(56)34-48(43)57)50(59)24-15-25-51-55(35-39-16-7-5-8-17-39,36-40-18-9-6-10-19-40)47-30-27-42-21-12-14-23-46(42)53(47)58(51)4;1-35(2)29-32-54-43-28-25-38-17-8-9-18-40(38)46(43)48(33-36-15-6-4-7-16-36,34-37-23-26-39(27-24-37)49(50,51)52)45(54)22-14-21-44-47(30-12-5-13-31-47)41-19-10-11-20-42(41)53(44)3;1-33(2)29-30-49-41-24-15-14-23-40(41)46(5,6)43(49)25-16-26-44-47(31-37-20-10-8-17-34(37)3,32-38-21-11-9-18-35(38)4)45-39-22-13-12-19-36(39)27-28-42(45)48(44)7;1-31(2)26-27-49-40-25-23-33-16-9-10-17-36(33)43(40)45(29-32-14-7-6-8-15-32,30-34-22-24-35(46)28-38(34)47)42(49)21-13-20-41-44(3,4)37-18-11-12-19-39(37)48(41)5/h5-31,34,38H,32-33,35-37H2,1-4H3;4,6-11,14-28,35H,5,12-13,29-34H2,1-3H3;8-28,33H,29-32H2,1-7H3;6-25,28,31H,26-27,29-30H2,1-5H3/q4*+1.

What are the key properties of 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole?

1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole has a molecular weight of 2858.68 g/mol, XLogP of 48.42, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(2,4-difluorophenyl)methyl]-3-(3-methylbutyl)-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;2'-[3-[1-benzyl-3-(3-methylbutyl)-1-[[4-(trifluoromethyl)phenyl]methyl]benzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium];(2E)-3,3-dibenzyl-2-[(E)-3-[1-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole;2-[3-[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-1,1-bis[(2-methylphenyl)methyl]benzo[e]indole is sourced from PubChem (CID 158595928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).