(2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium

C160H160N8O2S2+4 — CID 159288795

About (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium

(2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 159288795) has the molecular formula C160H160N8O2S2+4 and a molecular weight of 2291.23 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium
• PubChem CID: 159288795
• Molecular Formula: C160H160N8O2S2+4
• Molecular Weight: 2291.23 g/mol
• Exact Mass: 2289.21
• IUPAC Name: (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium
• SMILES: CC(C)CC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccc(Oc3ccc(CC4(C)C(/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)Cc5ccccc5)=[N+](CCC(C)C)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21.CCC[n+]1c(C=CC=C2N(C)c3ccc(C)cc3C2(C)Cc2ccc(Oc3ccc(CC4(C)C(=CC=Cc5sc6ccccc6[n+]5CCC)N(C)c5ccc(C)cc54)cc3)cc2)sc2ccccc21
• InChI: InChI=1S/C98H96N4O.C62H64N4OS2/c1-67(2)59-61-101-85-57-49-75-33-19-23-37-81(75)93(85)97(7,89(101)41-25-39-87-95(5,63-69-27-13-11-14-28-69)91-79-35-21-17-31-73(79)47-55-83(91)99(87)9)65-71-43-51-77(52-44-71)103-78-53-45-72(46-54-78)66-98(8)90(102(62-60-68(3)4)86-58-50-76-34-20-24-38-82(76)94(86)98)42-26-40-88-96(6,64-70-29-15-12-16-30-70)92-80-36-22-18-32-74(80)48-56-84(92)100(88)10;1-9-37-65-53-17-11-13-19-55(53)68-59(65)23-15-21-57-61(5,49-39-43(3)25-35-51(49)63(57)7)41-45-27-31-47(32-28-45)67-48-33-29-46(30-34-48)42-62(6)50-40-44(4)26-36-52(50)64(8)58(62)22-16-24-60-66(38-10-2)54-18-12-14-20-56(54)69-60/h11-58,67-68H,59-66H2,1-10H3;11-36,39-40H,9-10,37-38,41-42H2,1-8H3/q2*+2
• InChIKey: KZVRKGDJCQPDIA-UHFFFAOYSA-N
• XLogP: 38.58
• TPSA: 45.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2291.23
LogP ≤ 5	38.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

The IUPAC name of (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium (CID 159288795) is (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium is CC(C)CC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccc(Oc3ccc(CC4(C)C(/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)Cc5ccccc5)=[N+](CCC(C)C)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21.CCC[n+]1c(C=CC=C2N(C)c3ccc(C)cc3C2(C)Cc2ccc(Oc3ccc(CC4(C)C(=CC=Cc5sc6ccccc6[n+]5CCC)N(C)c5ccc(C)cc54)cc3)cc2)sc2ccccc21.

What is the InChIKey of (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

The InChIKey is KZVRKGDJCQPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H96N4O.C62H64N4OS2/c1-67(2)59-61-101-85-57-49-75-33-19-23-37-81(75)93(85)97(7,89(101)41-25-39-87-95(5,63-69-27-13-11-14-28-69)91-79-35-21-17-31-73(79)47-55-83(91)99(87)9)65-71-43-51-77(52-44-71)103-78-53-45-72(46-54-78)66-98(8)90(102(62-60-68(3)4)86-58-50-76-34-20-24-38-82(76)94(86)98)42-26-40-88-96(6,64-70-29-15-12-16-30-70)92-80-36-22-18-32-74(80)48-56-84(92)100(88)10;1-9-37-65-53-17-11-13-19-55(53)68-59(65)23-15-21-57-61(5,49-39-43(3)25-35-51(49)63(57)7)41-45-27-31-47(32-28-45)67-48-33-29-46(30-34-48)42-62(6)50-40-44(4)26-36-52(50)64(8)58(62)22-16-24-60-66(38-10-2)54-18-12-14-20-56(54)69-60/h11-58,67-68H,59-66H2,1-10H3;11-36,39-40H,9-10,37-38,41-42H2,1-8H3/q2*+2.

What are the key properties of (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium?

(2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 2291.23 g/mol, XLogP of 38.58, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(E)-3-[1-[[4-[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-1-yl]methyl]phenoxy]phenyl]methyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole;3-propyl-2-[3-[1,3,5-trimethyl-3-[[4-[4-[[1,3,5-trimethyl-2-[3-(3-propyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenoxy]phenyl]methyl]indol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 159288795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).