2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C30H30GeNO+ — CID 166052140

About 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166052140) has the molecular formula C30H30GeNO+ and a molecular weight of 495.20 g/mol. Its IUPAC name is 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166052140
• Molecular Formula: C30H30GeNO+
• Molecular Weight: 495.20 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1([2H])CC[Ge](C)(C)c2cc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)ccc21
• InChI: InChI=1S/C30H30GeNO/c1-20-13-16-25-24-11-7-10-23(22-15-14-21-9-8-17-31(2,3)26(21)19-22)29(24)33-30(25)28(20)27-12-5-6-18-32(27)4/h5-7,10-16,18-19H,8-9,17H2,1-4H3/q+1/i9D2
• InChIKey: FEKMROYOYXSZTH-KNXIQCGSSA-N
• XLogP: 6.91
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.20
LogP ≤ 5	6.91
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 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166052140) is 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])CC[Ge](C)(C)c2cc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)ccc21.

What is the InChIKey of 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is FEKMROYOYXSZTH-KNXIQCGSSA-N. The full InChI is InChI=1S/C30H30GeNO/c1-20-13-16-25-24-11-7-10-23(22-15-14-21-9-8-17-31(2,3)26(21)19-22)29(24)33-30(25)28(20)27-12-5-6-18-32(27)4/h5-7,10-16,18-19H,8-9,17H2,1-4H3/q+1/i9D2.

What are the key properties of 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 495.20 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166052140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).