7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile

C41H35GeN2O+ — CID 172542842

IUPAC7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(C#N)c(-c4ccc([Ge](C)(c5ccccc5)c5ccccc5)cc4)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C41H35GeN2O/c1-27-16-21-36-35-23-22-34(37(25-43)40(35)45-41(36)39(27)38-24-28(2)29(3)26-44(38)5)30-17-19-33(20-18-30)42(4,31-12-8-6-9-13-31)32-14-10-7-11-15-32/h6-24,26H,1-5H3/q+1/i2D3,3D3
InChIKeyLYZHUSZQRUYHIS-XERRXZQWSA-N
MW650.39 g/mol
LogP7.64
Rot. Bonds7

About 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile

7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile (PubChem CID 172542842) has the molecular formula C41H35GeN2O+ and a molecular weight of 650.39 g/mol. Its IUPAC name is 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile
PubChem CID172542842
Molecular FormulaC41H35GeN2O+
Molecular Weight650.39 g/mol
Exact Mass651.23
IUPAC Name7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(C#N)c(-c4ccc([Ge](C)(c5ccccc5)c5ccccc5)cc4)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C41H35GeN2O/c1-27-16-21-36-35-23-22-34(37(25-43)40(35)45-41(36)39(27)38-24-28(2)29(3)26-44(38)5)30-17-19-33(20-18-30)42(4,31-12-8-6-9-13-31)32-14-10-7-11-15-32/h6-24,26H,1-5H3/q+1/i2D3,3D3
InChIKeyLYZHUSZQRUYHIS-XERRXZQWSA-N
XLogP7.64
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.39
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyldibenzofuran-4-carbonitrile
CID 167357518
[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane
CID 172542690
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
3-[4-(3-tert-butylphenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 164849945
4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166037601
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile?
The IUPAC name of 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile (CID 172542842) is 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile.
What is the SMILES notation for 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile?
The canonical SMILES for 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile is [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(C#N)c(-c4ccc([Ge](C)(c5ccccc5)c5ccccc5)cc4)ccc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile?
The InChIKey is LYZHUSZQRUYHIS-XERRXZQWSA-N. The full InChI is InChI=1S/C41H35GeN2O/c1-27-16-21-36-35-23-22-34(37(25-43)40(35)45-41(36)39(27)38-24-28(2)29(3)26-44(38)5)30-17-19-33(20-18-30)42(4,31-12-8-6-9-13-31)32-14-10-7-11-15-32/h6-24,26H,1-5H3/q+1/i2D3,3D3.
What are the key properties of 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile?
7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile has a molecular weight of 650.39 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile is sourced from PubChem (CID 172542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).