6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile

C97H92F2N8O4+4 — CID 163970472

IUPAC6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile
SMILES[2H]c1c(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.[2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.[2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2cc3oc4c(C#N)cccc4c3cc2C)[n+](C)c1C.[2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2cc3oc4cc(C#N)ccc4c3cc2C)[n+](C)c1C
InChIInChI=1S/C27H28FN2O.C26H26FN2O.2C22H19N2O/c1-15-10-21(28)25-20-9-8-18(14-29)11-23(20)31-26(25)24(15)22-12-19(13-27(4,5)6)16(2)17(3)30(22)7;1-14(2)9-19-12-22(29(6)17(5)16(19)4)24-15(3)10-21(27)25-20-8-7-18(13-28)11-23(20)30-26(24)25;1-13-7-15(3)24(4)20(8-13)18-11-22-19(9-14(18)2)17-6-5-16(12-23)10-21(17)25-22;1-13-8-15(3)24(4)20(9-13)18-11-21-19(10-14(18)2)17-7-5-6-16(12-23)22(17)25-21/h8-12H,13H2,1-7H3;7-8,10-12,14H,9H2,1-6H3;2*5-11H,1-4H3/q4*+1/i2D3,12D,13D2;4D3,9D2,12D;1D3,7D,8D;1D3,8D,9D
InChIKeyZOXAFKCRIRKFJW-NMGJCVPKSA-N
MW1493.99 g/mol
LogP22.56
Rot. Bonds11

About 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile

6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile (PubChem CID 163970472) has the molecular formula C97H92F2N8O4+4 and a molecular weight of 1493.99 g/mol. Its IUPAC name is 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile
PubChem CID163970472
Molecular FormulaC97H92F2N8O4+4
Molecular Weight1493.99 g/mol
Exact Mass1492.86
IUPAC Name6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile
SMILES[2H]c1c(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.[2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.[2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2cc3oc4c(C#N)cccc4c3cc2C)[n+](C)c1C.[2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2cc3oc4cc(C#N)ccc4c3cc2C)[n+](C)c1C
InChIInChI=1S/C27H28FN2O.C26H26FN2O.2C22H19N2O/c1-15-10-21(28)25-20-9-8-18(14-29)11-23(20)31-26(25)24(15)22-12-19(13-27(4,5)6)16(2)17(3)30(22)7;1-14(2)9-19-12-22(29(6)17(5)16(19)4)24-15(3)10-21(27)25-20-8-7-18(13-28)11-23(20)30-26(24)25;1-13-7-15(3)24(4)20(8-13)18-11-22-19(9-14(18)2)17-6-5-16(12-23)10-21(17)25-22;1-13-8-15(3)24(4)20(9-13)18-11-21-19(10-14(18)2)17-7-5-6-16(12-23)22(17)25-21/h8-12H,13H2,1-7H3;7-8,10-12,14H,9H2,1-6H3;2*5-11H,1-4H3/q4*+1/i2D3,12D,13D2;4D3,9D2,12D;1D3,7D,8D;1D3,8D,9D
InChIKeyZOXAFKCRIRKFJW-NMGJCVPKSA-N
XLogP22.56
TPSA163.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.99
LogP ≤ 522.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile with MolForge

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Related Compounds

7-[3-deuterio-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3-deuterio-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile;7-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-8-methyldibenzofuran-2-carbonitrile;7-[3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile
CID 163812448
6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile
CID 163784030
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163747269
6-[3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 163568438
3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163617480
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-4-carbonitrile
CID 170251195
8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
4-[3-deuterio-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-6-phenyldibenzofuran-1-carbonitrile
CID 163894668
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163804878
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778741
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418225

Frequently Asked Questions

What is the IUPAC name of 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile?
The IUPAC name of 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile (CID 163970472) is 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile.
What is the SMILES notation for 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile?
The canonical SMILES for 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile is [2H]c1c(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.[2H]c1c(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.[2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2cc3oc4c(C#N)cccc4c3cc2C)[n+](C)c1C.[2H]c1c(C([2H])([2H])[2H])c([2H])c(-c2cc3oc4cc(C#N)ccc4c3cc2C)[n+](C)c1C.
What is the InChIKey of 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile?
The InChIKey is ZOXAFKCRIRKFJW-NMGJCVPKSA-N. The full InChI is InChI=1S/C27H28FN2O.C26H26FN2O.2C22H19N2O/c1-15-10-21(28)25-20-9-8-18(14-29)11-23(20)31-26(25)24(15)22-12-19(13-27(4,5)6)16(2)17(3)30(22)7;1-14(2)9-19-12-22(29(6)17(5)16(19)4)24-15(3)10-21(27)25-20-8-7-18(13-28)11-23(20)30-26(24)25;1-13-7-15(3)24(4)20(8-13)18-11-22-19(9-14(18)2)17-6-5-16(12-23)10-21(17)25-22;1-13-8-15(3)24(4)20(9-13)18-11-21-19(10-14(18)2)17-7-5-6-16(12-23)22(17)25-21/h8-12H,13H2,1-7H3;7-8,10-12,14H,9H2,1-6H3;2*5-11H,1-4H3/q4*+1/i2D3,12D,13D2;4D3,9D2,12D;1D3,7D,8D;1D3,8D,9D.
What are the key properties of 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile?
6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile has a molecular weight of 1493.99 g/mol, XLogP of 22.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;6-[3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-3-carbonitrile;7-[3,5-dideuterio-1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-methyldibenzofuran-4-carbonitrile is sourced from PubChem (CID 163970472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).