2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine

C34H35N4O+ — CID 176787806

About 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine

2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 176787806) has the molecular formula C34H35N4O+ and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 176787806
• Molecular Formula: C34H35N4O+
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.28
• IUPAC Name: 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)ccc32)c1-c1cc2ccccc2c[n+]1C
• InChI: InChI=1S/C34H35N4O/c1-20-13-14-23-24-15-16-25(31-36-27(33(2,3)4)18-28(37-31)34(5,6)7)35-32(24)39-30(23)29(20)26-17-21-11-9-10-12-22(21)19-38(26)8/h9-19H,1-8H3/q+1
• InChIKey: IOALVMVSIMQOTL-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 55.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine (CID 176787806) is 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)ccc32)c1-c1cc2ccccc2c[n+]1C.

What is the InChIKey of 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is IOALVMVSIMQOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N4O/c1-20-13-14-23-24-15-16-25(31-36-27(33(2,3)4)18-28(37-31)34(5,6)7)35-32(24)39-30(23)29(20)26-17-21-11-9-10-12-22(21)19-38(26)8/h9-19H,1-8H3/q+1.

What are the key properties of 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine?

2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 515.68 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 176787806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).