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

C102H104N8O4+4 — CID 163812448

About 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

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 (PubChem CID 163812448) has the molecular formula C102H104N8O4+4 and a molecular weight of 1536.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163812448
• Molecular Formula: C102H104N8O4+4
• Molecular Weight: 1536.19 g/mol
• Exact Mass: 1535.00
• IUPAC Name: 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
• SMILES: [2H]c1c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1cc2oc3c(C#N)cccc3c2cc1C.[2H]c1c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1cc2oc3cc(C#N)ccc3c2cc1C.[2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2cc3oc4cc(C#N)ccc4c3cc2C)[n+](C)c1C.[2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2cc3oc4ccc(C#N)cc4c3cc2C)[n+](C)c1C
• InChI: InChI=1S/2C26H27N2O.2C25H25N2O/c1-16-9-22-20-8-7-18(15-27)12-24(20)29-25(22)13-21(16)23-11-19(14-26(3,4)5)10-17(2)28(23)6;1-16-9-21-22-11-18(15-27)7-8-24(22)29-25(21)13-20(16)23-12-19(14-26(3,4)5)10-17(2)28(23)6;1-14(2)20-11-23(27(6)17(5)16(20)4)21-12-25-22(9-15(21)3)19-8-7-18(13-26)10-24(19)28-25;1-14(2)20-11-23(27(6)17(5)16(20)4)21-12-24-22(10-15(21)3)19-9-7-8-18(13-26)25(19)28-24/h2*7-13H,14H2,1-6H3;2*7-12,14H,1-6H3/q4*+1/i10D,11D,14D2;10D,12D,14D2;2*1D3,2D3,4D3,11D,14D
• InChIKey: FOJLKGSERNLOJG-VCBYOXEVSA-N
• XLogP: 24.30
• TPSA: 163.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1536.19
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1cc2oc3c(C#N)cccc3c2cc1C.[2H]c1c(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1cc2oc3cc(C#N)ccc3c2cc1C.[2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2cc3oc4cc(C#N)ccc4c3cc2C)[n+](C)c1C.[2H]c1c(C([2H])([2H])C(C)(C)C)c([2H])c(-c2cc3oc4ccc(C#N)cc4c3cc2C)[n+](C)c1C.

What is the InChIKey of 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?

The InChIKey is FOJLKGSERNLOJG-VCBYOXEVSA-N. The full InChI is InChI=1S/2C26H27N2O.2C25H25N2O/c1-16-9-22-20-8-7-18(15-27)12-24(20)29-25(22)13-21(16)23-11-19(14-26(3,4)5)10-17(2)28(23)6;1-16-9-21-22-11-18(15-27)7-8-24(22)29-25(21)13-20(16)23-12-19(14-26(3,4)5)10-17(2)28(23)6;1-14(2)20-11-23(27(6)17(5)16(20)4)21-12-25-22(9-15(21)3)19-8-7-18(13-26)10-24(19)28-25;1-14(2)20-11-23(27(6)17(5)16(20)4)21-12-24-22(10-15(21)3)19-9-7-8-18(13-26)25(19)28-24/h2*7-13H,14H2,1-6H3;2*7-12,14H,1-6H3/q4*+1/i10D,11D,14D2;10D,12D,14D2;2*1D3,2D3,4D3,11D,14D.

What are the key properties of 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?

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 has a molecular weight of 1536.19 g/mol, XLogP of 24.30, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163812448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).