7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile

C30H26N3O+ — CID 166052149

IUPAC7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile
SMILES[2H]C1([2H])c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cncc[n+]5C)c(C)ccc34)cc2C([2H])([2H])C1(C)C
InChIInChI=1S/C30H26N3O/c1-18-5-9-23-24-10-8-21(16-31)27(19-6-7-20-14-30(2,3)15-22(20)13-19)29(24)34-28(23)26(18)25-17-32-11-12-33(25)4/h5-13,17H,14-15H2,1-4H3/q+1/i14D2,15D2
InChIKeyWUWVPHOKXLHITA-QZPARXMSSA-N
MW448.58 g/mol
LogP6.44
Rot. Bonds2

About 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile

7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile (PubChem CID 166052149) has the molecular formula C30H26N3O+ and a molecular weight of 448.58 g/mol. Its IUPAC name is 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile
PubChem CID166052149
Molecular FormulaC30H26N3O+
Molecular Weight448.58 g/mol
Exact Mass448.23
IUPAC Name7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile
SMILES[2H]C1([2H])c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cncc[n+]5C)c(C)ccc34)cc2C([2H])([2H])C1(C)C
InChIInChI=1S/C30H26N3O/c1-18-5-9-23-24-10-8-21(16-31)27(19-6-7-20-14-30(2,3)15-22(20)13-19)29(24)34-28(23)26(18)25-17-32-11-12-33(25)4/h5-13,17H,14-15H2,1-4H3/q+1/i14D2,15D2
InChIKeyWUWVPHOKXLHITA-QZPARXMSSA-N
XLogP6.44
TPSA53.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166052110
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-2-yl]silane
CID 166051466
4-(4,4-dideuterio-1-methyl-2,3-dihydroquinolin-7-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166052159
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
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-4-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051722
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
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile (CID 166052149) is 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile is [2H]C1([2H])c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cncc[n+]5C)c(C)ccc34)cc2C([2H])([2H])C1(C)C.
What is the InChIKey of 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile?
The InChIKey is WUWVPHOKXLHITA-QZPARXMSSA-N. The full InChI is InChI=1S/C30H26N3O/c1-18-5-9-23-24-10-8-21(16-31)27(19-6-7-20-14-30(2,3)15-22(20)13-19)29(24)34-28(23)26(18)25-17-32-11-12-33(25)4/h5-13,17H,14-15H2,1-4H3/q+1/i14D2,15D2.
What are the key properties of 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile?
7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile has a molecular weight of 448.58 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-4-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166052149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).