(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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole

C97H94N4+2 — CID 89424734

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole

(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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole (PubChem CID 89424734) has the molecular formula C97H94N4+2 and a molecular weight of 1315.85 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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole.

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
• PubChem CID: 89424734
• Molecular Formula: C97H94N4+2
• Molecular Weight: 1315.85 g/mol
• Exact Mass: 1314.75
• 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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
• SMILES: CCCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccc(Cc3ccc(CC4(C)C(/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)Cc5ccccc5)=[N+](CCCC)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C97H94N4/c1-9-11-61-100-84-59-55-76-35-21-25-39-80(76)92(84)96(5,88(100)43-27-41-86-94(3,64-70-29-15-13-16-30-70)90-78-37-23-19-33-74(78)53-57-82(90)98(86)7)66-72-49-45-68(46-50-72)63-69-47-51-73(52-48-69)67-97(6)89(101(62-12-10-2)85-60-56-77-36-22-26-40-81(77)93(85)97)44-28-42-87-95(4,65-71-31-17-14-18-32-71)91-79-38-24-20-34-75(79)54-58-83(91)99(87)8/h13-60H,9-12,61-67H2,1-8H3/q+2
• InChIKey: ZBOSVTICUBQRSS-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.85
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole (CID 89424734) 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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole.

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole is CCCC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccc(Cc3ccc(CC4(C)C(/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)Cc5ccccc5)=[N+](CCCC)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21.

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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

The InChIKey is ZBOSVTICUBQRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H94N4/c1-9-11-61-100-84-59-55-76-35-21-25-39-80(76)92(84)96(5,88(100)43-27-41-86-94(3,64-70-29-15-13-16-30-70)90-78-37-23-19-33-74(78)53-57-82(90)98(86)7)66-72-49-45-68(46-50-72)63-69-47-51-73(52-48-69)67-97(6)89(101(62-12-10-2)85-60-56-77-36-22-26-40-81(77)93(85)97)44-28-42-87-95(4,65-71-31-17-14-18-32-71)91-79-38-24-20-34-75(79)54-58-83(91)99(87)8/h13-60H,9-12,61-67H2,1-8H3/q+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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

(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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole has a molecular weight of 1315.85 g/mol, XLogP of 22.87, 20 rotatable bonds, 0 hydrogen bond donors, and 2 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]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole is sourced from PubChem (CID 89424734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).