6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile

C30H27N2O+ — CID 162505898

IUPAC6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C#N)cc3c2oc2c(-c4cc(C([2H])(C)C)c(C([2H])([2H])[2H])c[n+]4C)c(C)ccc23)c([2H])c1[2H]
InChIInChI=1S/C30H27N2O/c1-18(2)24-15-27(32(5)17-20(24)4)28-19(3)11-12-23-26-14-21(16-31)13-25(29(26)33-30(23)28)22-9-7-6-8-10-22/h6-15,17-18H,1-5H3/q+1/i4D3,6D,7D,8D,9D,10D,18D
InChIKeyVIGAMPPHTMCVQP-FZSRAFCMSA-N
MW440.61 g/mol
LogP7.36
Rot. Bonds4

About 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile

6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile (PubChem CID 162505898) has the molecular formula C30H27N2O+ and a molecular weight of 440.61 g/mol. Its IUPAC name is 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
PubChem CID162505898
Molecular FormulaC30H27N2O+
Molecular Weight440.61 g/mol
Exact Mass440.27
IUPAC Name6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C#N)cc3c2oc2c(-c4cc(C([2H])(C)C)c(C([2H])([2H])[2H])c[n+]4C)c(C)ccc23)c([2H])c1[2H]
InChIInChI=1S/C30H27N2O/c1-18(2)24-15-27(32(5)17-20(24)4)28-19(3)11-12-23-26-14-21(16-31)13-25(29(26)33-30(23)28)22-9-7-6-8-10-22/h6-15,17-18H,1-5H3/q+1/i4D3,6D,7D,8D,9D,10D,18D
InChIKeyVIGAMPPHTMCVQP-FZSRAFCMSA-N
XLogP7.36
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 57.36
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

6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
CID 162505927
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282786
4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169282687
6-[3,6-dideuterio-5-fluoro-1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283148
6-(5-fluoro-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
CID 169282934
4-[4-deuterio-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723887
7-methyl-4-phenyl-6-(1,5,6-trimethyl-4-phenylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163968425
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
18-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-10,10-bis(trideuteriomethyl)-20-oxa-8-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 156661778
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-7,7-bis(2,2,2-trideuterioethyl)fluoreno[4,3-b][1]benzofuran-1-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 157329000

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
The IUPAC name of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile (CID 162505898) is 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile is [2H]c1c([2H])c([2H])c(-c2cc(C#N)cc3c2oc2c(-c4cc(C([2H])(C)C)c(C([2H])([2H])[2H])c[n+]4C)c(C)ccc23)c([2H])c1[2H].
What is the InChIKey of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
The InChIKey is VIGAMPPHTMCVQP-FZSRAFCMSA-N. The full InChI is InChI=1S/C30H27N2O/c1-18(2)24-15-27(32(5)17-20(24)4)28-19(3)11-12-23-26-14-21(16-31)13-25(29(26)33-30(23)28)22-9-7-6-8-10-22/h6-15,17-18H,1-5H3/q+1/i4D3,6D,7D,8D,9D,10D,18D.
What are the key properties of 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?
6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile has a molecular weight of 440.61 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 162505898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).