4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

C36H37N2O+ — CID 167357928

About 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 167357928) has the molecular formula C36H37N2O+ and a molecular weight of 513.71 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 167357928
• Molecular Formula: C36H37N2O+
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.29
• IUPAC Name: 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)CC(C)(C)C5)c(C#N)ccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C
• InChI: InChI=1S/C36H37N2O/c1-22-8-13-28-29-14-12-26(20-37)32(24-10-11-25-18-36(5,6)19-27(25)16-24)34(29)39-33(28)31(22)30-15-9-23(21-38(30)7)17-35(2,3)4/h8-16,21H,17-19H2,1-7H3/q+1
• InChIKey: RCQLKRJSQZPZIY-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	8.64
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 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (CID 167357928) is 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)CC(C)(C)C5)c(C#N)ccc32)c1-c1ccc(CC(C)(C)C)c[n+]1C.

What is the InChIKey of 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is RCQLKRJSQZPZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2O/c1-22-8-13-28-29-14-12-26(20-37)32(24-10-11-25-18-36(5,6)19-27(25)16-24)34(29)39-33(28)31(22)30-15-9-23(21-38(30)7)17-35(2,3)4/h8-16,21H,17-19H2,1-7H3/q+1.

What are the key properties of 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 513.71 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethyl-1,3-dihydroinden-5-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 167357928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).