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

C43H40BrN2+ — CID 76593896

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

2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole (PubChem CID 76593896) has the molecular formula C43H40BrN2+ and a molecular weight of 664.71 g/mol. Its IUPAC name is 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole
• PubChem CID: 76593896
• Molecular Formula: C43H40BrN2+
• Molecular Weight: 664.71 g/mol
• Exact Mass: 663.24
• IUPAC Name: 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole
• SMILES: CN1C(=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)C(C)(CC=CBr)c2c1ccc1ccccc21
• InChI: InChI=1S/C43H40BrN2/c1-42(28-15-29-44)38(45(3)37-27-25-32-18-11-13-20-34(32)40(37)42)22-9-6-10-23-39-43(2,30-31-16-7-5-8-17-31)36-26-24-33-19-12-14-21-35(33)41(36)46(39)4/h5-27,29H,28,30H2,1-4H3/q+1
• InChIKey: ANFWTCRXTMIKED-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	10.92
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 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole?

The IUPAC name of 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole (CID 76593896) is 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole.

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

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

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

The InChIKey is ANFWTCRXTMIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40BrN2/c1-42(28-15-29-44)38(45(3)37-27-25-32-18-11-13-20-34(32)40(37)42)22-9-6-10-23-39-43(2,30-31-16-7-5-8-17-31)36-26-24-33-19-12-14-21-35(33)41(36)46(39)4/h5-27,29H,28,30H2,1-4H3/q+1.

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

2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole has a molecular weight of 664.71 g/mol, XLogP of 10.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-benzyl-1,3-dimethylbenzo[g]indol-1-ium-2-yl)penta-2,4-dienylidene]-1-(3-bromoprop-2-enyl)-1,3-dimethylbenzo[e]indole is sourced from PubChem (CID 76593896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).