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

C49H47N2+ — CID 76593859

IUPAC2-[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
SMILESCc1ccccc1CC1(C)C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)N(C)c2ccc3ccccc3c21
InChIInChI=1S/C49H47N2/c1-34-18-10-12-22-38(34)32-48(3)44(50(5)42-30-28-36-20-14-16-24-40(36)46(42)48)26-8-7-9-27-45-49(4,33-39-23-13-11-19-35(39)2)47-41-25-17-15-21-37(41)29-31-43(47)51(45)6/h7-31H,32-33H2,1-6H3/q+1
InChIKeyKRPQKWDLGGYFLU-UHFFFAOYSA-N
MW663.93 g/mol
LogP11.49
Rot. Bonds7

About 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

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 (PubChem CID 76593859) has the molecular formula C49H47N2+ and a molecular weight of 663.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID76593859
Molecular FormulaC49H47N2+
Molecular Weight663.93 g/mol
Exact Mass663.37
IUPAC Name2-[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
SMILESCc1ccccc1CC1(C)C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)N(C)c2ccc3ccccc3c21
InChIInChI=1S/C49H47N2/c1-34-18-10-12-22-38(34)32-48(3)44(50(5)42-30-28-36-20-14-16-24-40(36)46(42)48)26-8-7-9-27-45-49(4,33-39-23-13-11-19-35(39)2)47-41-25-17-15-21-37(41)29-31-43(47)51(45)6/h7-31H,32-33H2,1-6H3/q+1
InChIKeyKRPQKWDLGGYFLU-UHFFFAOYSA-N
XLogP11.49
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.93
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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
3-methyl-2-[5-[3-methyl-1,1-bis(prop-2-enyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]-1-prop-2-enylbenzo[e]indol-3-ium
CID 76593847
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-[(2E,4E)-5-[1,3-dimethyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole;1,3-dimethyl-2-[5-[1-methyl-3-(3-methylbutyl)-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indole;(2E)-1,3-dimethyl-2-[(2E,4E)-5-[1-methyl-3-(3-methylbutyl)-1-(naphthalen-1-ylmethyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-prop-2-enylbenzo[e]indole;1,3-dimethyl-2-[5-[1-methyl-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-[(2-methylphenyl)methyl]benzo[e]indol-3-ium;2-[(1E,3E,5E)-5-[1,3-dimethyl-1-[(2-methylphenyl)methyl]benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,3-dimethyl-1-(naphthalen-1-ylmethyl)benzo[e]indol-3-ium
CID 159035496
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-[(2,4-difluorophenyl)methyl]-2-[3-(1,3-dimethyl-1-prop-2-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 91475183
(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
(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-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
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
1,1-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1CC1(C)C(=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2C)N(C)c2ccc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is KRPQKWDLGGYFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N2/c1-34-18-10-12-22-38(34)32-48(3)44(50(5)42-30-28-36-20-14-16-24-40(36)46(42)48)26-8-7-9-27-45-49(4,33-39-23-13-11-19-35(39)2)47-41-25-17-15-21-37(41)29-31-43(47)51(45)6/h7-31H,32-33H2,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 663.93 g/mol, XLogP of 11.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76593859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).