1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole

C47H43N2+ — CID 76639602

About 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole

1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole (PubChem CID 76639602) has the molecular formula C47H43N2+ and a molecular weight of 635.88 g/mol. Its IUPAC name is 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole
• PubChem CID: 76639602
• Molecular Formula: C47H43N2+
• Molecular Weight: 635.88 g/mol
• Exact Mass: 635.34
• IUPAC Name: 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole
• SMILES: CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C47H43N2/c1-46(32-34-18-8-5-9-19-34)40-30-28-37-23-15-17-25-39(37)45(40)49(4)42(46)26-12-7-13-27-43-47(2,33-35-20-10-6-11-21-35)44-38-24-16-14-22-36(38)29-31-41(44)48(43)3/h5-31H,32-33H2,1-4H3/q+1
• InChIKey: RDBWURUJHQQHCR-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole?

The IUPAC name of 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) is 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole.

What is the SMILES notation for 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole?

The canonical SMILES for 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole is CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole?

The InChIKey is RDBWURUJHQQHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N2/c1-46(32-34-18-8-5-9-19-34)40-30-28-37-23-15-17-25-39(37)45(40)49(4)42(46)26-12-7-13-27-43-47(2,33-35-20-10-6-11-21-35)44-38-24-16-14-22-36(38)29-31-41(44)48(43)3/h5-31H,32-33H2,1-4H3/q+1.

What are the key properties of 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole?

1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole has a molecular weight of 635.88 g/mol, XLogP of 10.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-dimethylbenzo[e]indole is sourced from PubChem (CID 76639602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).