7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile

C37H33GeN2O+ — CID 166051613

About 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile (PubChem CID 166051613) has the molecular formula C37H33GeN2O+ and a molecular weight of 594.29 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 166051613
• Molecular Formula: C37H33GeN2O+
• Molecular Weight: 594.29 g/mol
• Exact Mass: 595.18
• IUPAC Name: 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4ccc5c(c4)[Ge](C)(C)c4ccccc4C5(C)C)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C37H33GeN2O/c1-23-14-17-26-27-18-15-25(22-39)34(36(27)41-35(26)33(23)32-13-9-10-20-40(32)6)24-16-19-29-31(21-24)38(4,5)30-12-8-7-11-28(30)37(29,2)3/h7-21H,1-6H3/q+1
• InChIKey: JXKOFJHEGVSIKR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.29
LogP ≤ 5	7.39
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 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile (CID 166051613) is 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)[Ge](C)(C)c4ccccc4C5(C)C)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile?

The InChIKey is JXKOFJHEGVSIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33GeN2O/c1-23-14-17-26-27-18-15-25(22-39)34(36(27)41-35(26)33(23)32-13-9-10-20-40(32)6)24-16-19-29-31(21-24)38(4,5)30-12-8-7-11-28(30)37(29,2)3/h7-21H,1-6H3/q+1.

What are the key properties of 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile?

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile has a molecular weight of 594.29 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166051613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).