(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole

C56H55N2+ — CID 58434293

IUPAC(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole
SMILESCN1/C(=C/C=C/C2=C/C(=C/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC(C)(C)C2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C56H55N2/c1-54(2)36-42(23-17-29-50-55(3,4)52-46-27-15-13-25-44(46)31-33-48(52)57(50)5)35-43(37-54)24-18-30-51-56(38-40-19-9-7-10-20-40,39-41-21-11-8-12-22-41)53-47-28-16-14-26-45(47)32-34-49(53)58(51)6/h7-35H,36-39H2,1-6H3/q+1
InChIKeyLMDIDLFYFORHQW-UHFFFAOYSA-N
MW756.07 g/mol
LogP13.54
Rot. Bonds8

About (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole

(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole (PubChem CID 58434293) has the molecular formula C56H55N2+ and a molecular weight of 756.07 g/mol. Its IUPAC name is (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole.

Molecular Properties

Compound Name(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole
PubChem CID58434293
Molecular FormulaC56H55N2+
Molecular Weight756.07 g/mol
Exact Mass755.44
IUPAC Name(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole
SMILESCN1/C(=C/C=C/C2=C/C(=C/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC(C)(C)C2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C56H55N2/c1-54(2)36-42(23-17-29-50-55(3,4)52-46-27-15-13-25-44(46)31-33-48(52)57(50)5)35-43(37-54)24-18-30-51-56(38-40-19-9-7-10-20-40,39-41-21-11-8-12-22-41)53-47-28-16-14-26-45(47)32-34-49(53)58(51)6/h7-35H,36-39H2,1-6H3/q+1
InChIKeyLMDIDLFYFORHQW-UHFFFAOYSA-N
XLogP13.54
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.07
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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
(2E)-1,1,3-trimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole chloride
CID 167312755
2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 59237575
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)-3-methyl-2-[(2E,4E,6E,8E)-9-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]spiro[benzo[e]indole-1,1'-cyclopentane]
CID 58434261
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
3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole
CID 76584483
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

Frequently Asked Questions

What is the IUPAC name of (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole?
The IUPAC name of (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole (CID 58434293) is (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole.
What is the SMILES notation for (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole?
The canonical SMILES for (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole is CN1/C(=C/C=C/C2=C/C(=C/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CC(C)(C)C2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole?
The InChIKey is LMDIDLFYFORHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55N2/c1-54(2)36-42(23-17-29-50-55(3,4)52-46-27-15-13-25-44(46)31-33-48(52)57(50)5)35-43(37-54)24-18-30-51-56(38-40-19-9-7-10-20-40,39-41-21-11-8-12-22-41)53-47-28-16-14-26-45(47)32-34-49(53)58(51)6/h7-35H,36-39H2,1-6H3/q+1.
What are the key properties of (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole?
(2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole has a molecular weight of 756.07 g/mol, XLogP of 13.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,1-dibenzyl-2-[(E)-3-[(3E)-5,5-dimethyl-3-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]cyclohexen-1-yl]prop-2-enylidene]-3-methylbenzo[e]indole is sourced from PubChem (CID 58434293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).