5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile

C34H29GeN2+ — CID 167365745

About 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile

5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile (PubChem CID 167365745) has the molecular formula C34H29GeN2+ and a molecular weight of 538.23 g/mol. Its IUPAC name is 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile.

Molecular Properties

• Compound Name: 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile
• PubChem CID: 167365745
• Molecular Formula: C34H29GeN2+
• Molecular Weight: 538.23 g/mol
• Exact Mass: 539.15
• IUPAC Name: 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile
• SMILES: Cc1ccc2c(c1-c1cccc[n+]1C)[Ge](C)(C)c1c-2ccc(-c2ccc(-c3ccccc3)cc2)c1C#N
• InChI: InChI=1S/C34H29GeN2/c1-23-13-18-29-28-20-19-27(26-16-14-25(15-17-26)24-10-6-5-7-11-24)30(22-36)33(28)35(2,3)34(29)32(23)31-12-8-9-21-37(31)4/h5-21H,1-4H3/q+1
• InChIKey: NZUBPXQZWIMBPG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 27.67 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.23
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile?

The IUPAC name of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile (CID 167365745) is 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile.

What is the SMILES notation for 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile?

The canonical SMILES for 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile is Cc1ccc2c(c1-c1cccc[n+]1C)[Ge](C)(C)c1c-2ccc(-c2ccc(-c3ccccc3)cc2)c1C#N.

What is the InChIKey of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile?

The InChIKey is NZUBPXQZWIMBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29GeN2/c1-23-13-18-29-28-20-19-27(26-16-14-25(15-17-26)24-10-6-5-7-11-24)30(22-36)33(28)35(2,3)34(29)32(23)31-12-8-9-21-37(31)4/h5-21H,1-4H3/q+1.

What are the key properties of 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile?

5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile has a molecular weight of 538.23 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-phenylphenyl)benzo[b][1]benzogermole-4-carbonitrile is sourced from PubChem (CID 167365745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).