1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium

C96H92N4O+2 — CID 123312038

About 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium

1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium (PubChem CID 123312038) has the molecular formula C96H92N4O+2 and a molecular weight of 1317.82 g/mol. Its IUPAC name is 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium
• PubChem CID: 123312038
• Molecular Formula: C96H92N4O+2
• Molecular Weight: 1317.82 g/mol
• Exact Mass: 1316.73
• IUPAC Name: 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium
• SMILES: CCCC[N+]1=C(/C=C/C=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(Oc3ccc(CC4(C)/C(=C\C=C\C5=[N+](CCCC)c6ccc7ccccc7c6C5(C)Cc5ccccc5)N(C)c5ccc6ccccc6c54)cc3)cc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C96H92N4O/c1-9-11-61-99-83-59-51-73-35-21-25-39-79(73)91(83)95(5,63-67-29-15-13-16-30-67)87(99)43-27-41-85-93(3,89-77-37-23-19-33-71(77)49-57-81(89)97(85)7)65-69-45-53-75(54-46-69)101-76-55-47-70(48-56-76)66-94(4)86(98(8)82-58-50-72-34-20-24-38-78(72)90(82)94)42-28-44-88-96(6,64-68-31-17-14-18-32-68)92-80-40-26-22-36-74(80)52-60-84(92)100(88)62-12-10-2/h13-60H,9-12,61-66H2,1-8H3/q+2
• InChIKey: UVTOYOYCZQHISJ-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 21.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.82
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium?

The IUPAC name of 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium (CID 123312038) is 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium.

What is the SMILES notation for 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium?

The canonical SMILES for 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium is CCCC[N+]1=C(/C=C/C=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccc(Oc3ccc(CC4(C)/C(=C\C=C\C5=[N+](CCCC)c6ccc7ccccc7c6C5(C)Cc5ccccc5)N(C)c5ccc6ccccc6c54)cc3)cc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium?

The InChIKey is UVTOYOYCZQHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H92N4O/c1-9-11-61-99-83-59-51-73-35-21-25-39-79(73)91(83)95(5,63-67-29-15-13-16-30-67)87(99)43-27-41-85-93(3,89-77-37-23-19-33-71(77)49-57-81(89)97(85)7)65-69-45-53-75(54-46-69)101-76-55-47-70(48-56-76)66-94(4)86(98(8)82-58-50-72-34-20-24-38-78(72)90(82)94)42-28-44-88-96(6,64-68-31-17-14-18-32-68)92-80-40-26-22-36-74(80)52-60-84(92)100(88)62-12-10-2/h13-60H,9-12,61-66H2,1-8H3/q+2.

What are the key properties of 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium?

1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium has a molecular weight of 1317.82 g/mol, XLogP of 23.07, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium is sourced from PubChem (CID 123312038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).