3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium

C34H24N3O+ — CID 171459000

About 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium

3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium (PubChem CID 171459000) has the molecular formula C34H24N3O+ and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium.

Molecular Properties

• Compound Name: 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium
• PubChem CID: 171459000
• Molecular Formula: C34H24N3O+
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.19
• IUPAC Name: 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium
• SMILES: Cc1c(-c2c3ccc4c(-n5c6ccccc6c6cccnc65)cccc4c3cc[n+]2C)oc2ccccc12
• InChI: InChI=1S/C34H24N3O/c1-21-22-9-4-6-15-31(22)38-33(21)32-27-17-16-26-23(24(27)18-20-36(32)2)11-7-14-30(26)37-29-13-5-3-10-25(29)28-12-8-19-35-34(28)37/h3-20H,1-2H3/q+1
• InChIKey: XLKZQMSSPKRYAI-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium?

The IUPAC name of 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium (CID 171459000) is 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium.

What is the SMILES notation for 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium?

The canonical SMILES for 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium is Cc1c(-c2c3ccc4c(-n5c6ccccc6c6cccnc65)cccc4c3cc[n+]2C)oc2ccccc12.

What is the InChIKey of 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium?

The InChIKey is XLKZQMSSPKRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N3O/c1-21-22-9-4-6-15-31(22)38-33(21)32-27-17-16-26-23(24(27)18-20-36(32)2)11-7-14-30(26)37-29-13-5-3-10-25(29)28-12-8-19-35-34(28)37/h3-20H,1-2H3/q+1.

What are the key properties of 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium?

3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium has a molecular weight of 490.59 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(3-methyl-1-benzofuran-2-yl)-7-pyrido[2,3-b]indol-9-ylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 171459000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).