(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

C57H57N2+ — CID 58434311

IUPAC(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
SMILESCN1/C(=C/C=C/C2=C/C(=C/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)C(C)(C)C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C57H57N2/c1-54(2)44(27-19-31-50-56(5,38-40-21-11-9-12-22-40)52-46-29-17-15-25-42(46)33-35-48(52)58(50)7)37-45(55(54,3)4)28-20-32-51-57(6,39-41-23-13-10-14-24-41)53-47-30-18-16-26-43(47)34-36-49(53)59(51)8/h9-37H,38-39H2,1-8H3/q+1
InChIKeyHUDJVRQWZZYXRQ-UHFFFAOYSA-N
MW770.10 g/mol
LogP13.79
Rot. Bonds8

About (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

(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 (PubChem CID 58434311) has the molecular formula C57H57N2+ and a molecular weight of 770.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58434311
Molecular FormulaC57H57N2+
Molecular Weight770.10 g/mol
Exact Mass769.45
IUPAC Name(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
SMILESCN1/C(=C/C=C/C2=C/C(=C/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)C(C)(C)C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C57H57N2/c1-54(2)44(27-19-31-50-56(5,38-40-21-11-9-12-22-40)52-46-29-17-15-25-42(46)33-35-48(52)58(50)7)37-45(55(54,3)4)28-20-32-51-57(6,39-41-23-13-10-14-24-41)53-47-30-18-16-26-43(47)34-36-49(53)59(51)8/h9-37H,38-39H2,1-8H3/q+1
InChIKeyHUDJVRQWZZYXRQ-UHFFFAOYSA-N
XLogP13.79
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.10
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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-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
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,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
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
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
(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-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-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole
CID 76639602
2-[5-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indole
CID 76593859
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1/C(=C/C=C/C2=C/C(=C/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)Cc3ccccc3)C(C)(C)C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of (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?
The InChIKey is HUDJVRQWZZYXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N2/c1-54(2)44(27-19-31-50-56(5,38-40-21-11-9-12-22-40)52-46-29-17-15-25-42(46)33-35-48(52)58(50)7)37-45(55(54,3)4)28-20-32-51-57(6,39-41-23-13-10-14-24-41)53-47-30-18-16-26-43(47)34-36-49(53)59(51)8/h9-37H,38-39H2,1-8H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 770.10 g/mol, XLogP of 13.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58434311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).