9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole

C31H23N2OSe+ — CID 171458883

About 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole

9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole (PubChem CID 171458883) has the molecular formula C31H23N2OSe+ and a molecular weight of 518.50 g/mol. Its IUPAC name is 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole.

Molecular Properties

• Compound Name: 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole
• PubChem CID: 171458883
• Molecular Formula: C31H23N2OSe+
• Molecular Weight: 518.50 g/mol
• Exact Mass: 519.10
• IUPAC Name: 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole
• SMILES: C[Se]c1c(-c2c3ccc(-n4c5ccccc5c5ccccc54)cc3cc[n+]2C)oc2ccccc12
• InChI: InChI=1S/C31H23N2OSe/c1-32-18-17-20-19-21(33-26-12-6-3-9-23(26)24-10-4-7-13-27(24)33)15-16-22(20)29(32)30-31(35-2)25-11-5-8-14-28(25)34-30/h3-19H,1-2H3/q+1
• InChIKey: BYRCJJYIMPYMGV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole?

The IUPAC name of 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole (CID 171458883) is 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole.

What is the SMILES notation for 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole?

The canonical SMILES for 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole is C[Se]c1c(-c2c3ccc(-n4c5ccccc5c5ccccc54)cc3cc[n+]2C)oc2ccccc12.

What is the InChIKey of 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole?

The InChIKey is BYRCJJYIMPYMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N2OSe/c1-32-18-17-20-19-21(33-26-12-6-3-9-23(26)24-10-4-7-13-27(24)33)15-16-22(20)29(32)30-31(35-2)25-11-5-8-14-28(25)34-30/h3-19H,1-2H3/q+1.

What are the key properties of 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole?

9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole has a molecular weight of 518.50 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-methyl-1-(3-methylselanyl-1-benzofuran-2-yl)isoquinolin-2-ium-6-yl]carbazole is sourced from PubChem (CID 171458883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).