8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C39H37N2O+ — CID 140869192

About 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 140869192) has the molecular formula C39H37N2O+ and a molecular weight of 549.74 g/mol. Its IUPAC name is 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 140869192
• Molecular Formula: C39H37N2O+
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.29
• IUPAC Name: 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C3(C)C)cc[n+]1C
• InChI: InChI=1S/C39H37N2O/c1-25-14-16-28-29-11-10-21-40-37(29)42-36(28)35(25)34-24-27(18-22-41(34)4)26-15-17-31-33(23-26)39(19-8-5-9-20-39)32-13-7-6-12-30(32)38(31,2)3/h6-7,10-18,21-24H,5,8-9,19-20H2,1-4H3/q+1
• InChIKey: SUGSCSVZVHEEBB-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 140869192) is 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C3(C)C)cc[n+]1C.

What is the InChIKey of 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is SUGSCSVZVHEEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N2O/c1-25-14-16-28-29-11-10-21-40-37(29)42-36(28)35(25)34-24-27(18-22-41(34)4)26-15-17-31-33(23-26)39(19-8-5-9-20-39)32-13-7-6-12-30(32)38(31,2)3/h6-7,10-18,21-24H,5,8-9,19-20H2,1-4H3/q+1.

What are the key properties of 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 549.74 g/mol, XLogP of 9.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140869192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).