1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium

C92H82N4+2 — CID 89424776

IUPAC1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
SMILESCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C/C=C\CC2(Cc3ccccc3)C(/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)=[N+](C)c3ccc4ccccc4c32)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C92H82N4/c1-89(61-65-31-11-7-12-32-65)81(93(3)77-55-51-69-39-19-23-43-73(69)85(77)89)47-29-49-83-91(63-67-35-15-9-16-36-67,87-75-45-25-21-41-71(75)53-57-79(87)95(83)5)59-27-28-60-92(64-68-37-17-10-18-38-68)84(96(6)80-58-54-72-42-22-26-46-76(72)88(80)92)50-30-48-82-90(2,62-66-33-13-8-14-34-66)86-74-44-24-20-40-70(74)52-56-78(86)94(82)4/h7-58H,59-64H2,1-6H3/q+2/b28-27-
InChIKeyXEJXTJMXCWPLJO-DQSJHHFOSA-N
MW1243.70 g/mol
LogP20.93
Rot. Bonds16

About 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium

1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium (PubChem CID 89424776) has the molecular formula C92H82N4+2 and a molecular weight of 1243.70 g/mol. Its IUPAC name is 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
PubChem CID89424776
Molecular FormulaC92H82N4+2
Molecular Weight1243.70 g/mol
Exact Mass1242.65
IUPAC Name1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
SMILESCN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C/C=C\CC2(Cc3ccccc3)C(/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)=[N+](C)c3ccc4ccccc4c32)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C92H82N4/c1-89(61-65-31-11-7-12-32-65)81(93(3)77-55-51-69-39-19-23-43-73(69)85(77)89)47-29-49-83-91(63-67-35-15-9-16-36-67,87-75-45-25-21-41-71(75)53-57-79(87)95(83)5)59-27-28-60-92(64-68-37-17-10-18-38-68)84(96(6)80-58-54-72-42-22-26-46-76(72)88(80)92)50-30-48-82-90(2,62-66-33-13-8-14-34-66)86-74-44-24-20-40-70(74)52-56-78(86)94(82)4/h7-58H,59-64H2,1-6H3/q+2/b28-27-
InChIKeyXEJXTJMXCWPLJO-DQSJHHFOSA-N
XLogP20.93
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.70
LogP ≤ 520.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium with MolForge

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Related Compounds

1-benzyl-1-[4-[1-benzyl-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium
CID 123265437
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
CID 123543919
(2E)-1-benzyl-2-[(E)-3-[(3Z)-3-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-4,4,5,5-tetramethylcyclopenten-1-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 58434311
1,1-dibenzyl-3-methyl-2-[3-(1,3,5-trimethyl-3-prop-2-enylindol-2-ylidene)prop-1-enyl]benzo[e]indol-3-ium
CID 91506104
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
1-benzyl-1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 76645036
1-benzyl-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
(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-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424785
1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole
CID 76639602

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium?
The IUPAC name of 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium (CID 89424776) is 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium.
What is the SMILES notation for 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium?
The canonical SMILES for 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium is CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C/C=C\CC2(Cc3ccccc3)C(/C=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)=[N+](C)c3ccc4ccccc4c32)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium?
The InChIKey is XEJXTJMXCWPLJO-DQSJHHFOSA-N. The full InChI is InChI=1S/C92H82N4/c1-89(61-65-31-11-7-12-32-65)81(93(3)77-55-51-69-39-19-23-43-73(69)85(77)89)47-29-49-83-91(63-67-35-15-9-16-36-67,87-75-45-25-21-41-71(75)53-57-79(87)95(83)5)59-27-28-60-92(64-68-37-17-10-18-38-68)84(96(6)80-58-54-72-42-22-26-46-76(72)88(80)92)50-30-48-82-90(2,62-66-33-13-8-14-34-66)86-74-44-24-20-40-70(74)52-56-78(86)94(82)4/h7-58H,59-64H2,1-6H3/q+2/b28-27-.
What are the key properties of 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium?
1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium has a molecular weight of 1243.70 g/mol, XLogP of 20.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(Z)-4-[1-benzyl-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium-1-yl]but-2-enyl]-2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-methylbenzo[e]indol-3-ium is sourced from PubChem (CID 89424776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).