2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole

C42H42BrN2+ — CID 74058293

About 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole

2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 74058293) has the molecular formula C42H42BrN2+ and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

• Compound Name: 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
• PubChem CID: 74058293
• Molecular Formula: C42H42BrN2+
• Molecular Weight: 654.72 g/mol
• Exact Mass: 653.25
• IUPAC Name: 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole
• SMILES: CN1C(=CC=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H42BrN2/c1-41(2)36(44(5)34-25-22-28-14-7-10-19-32(28)38(34)41)21-12-9-16-30-17-13-18-31(40(30)43)24-27-37-42(3,4)39-33-20-11-8-15-29(33)23-26-35(39)45(37)6/h7-12,14-16,19-27H,13,17-18H2,1-6H3/q+1
• InChIKey: BBXDSFOGLXAGJY-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?

The IUPAC name of 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole (CID 74058293) is 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole.

What is the SMILES notation for 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?

The canonical SMILES for 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole is CN1C(=CC=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Br)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?

The InChIKey is BBXDSFOGLXAGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BrN2/c1-41(2)36(44(5)34-25-22-28-14-7-10-19-32(28)38(34)41)21-12-9-16-30-17-13-18-31(40(30)43)24-27-37-42(3,4)39-33-20-11-8-15-29(33)23-26-35(39)45(37)6/h7-12,14-16,19-27H,13,17-18H2,1-6H3/q+1.

What are the key properties of 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole?

2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 654.72 g/mol, XLogP of 11.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-bromo-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]but-2-enylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 74058293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).