4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

C114H96N8O4+4 — CID 163908717

IUPAC4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
SMILES[2H]C(C)(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2c([N+]#[C-])c(-c4ccccc4)ccc23)c1.[2H]c1c(C)c([2H])c(-c2c(C)cc(-c3ccccc3)c3c2oc2c([N+]#[C-])cccc23)[n+](C)c1C.[2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])cc(-c4ccccc4)cc23)[n+](C)c1C.[2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])ccc(-c4ccccc4)c23)[n+](C)c1C
InChIInChI=1S/C30H27N2O.3C28H23N2O/c1-18(2)22-16-20(4)32(6)26(17-22)27-19(3)12-13-24-25-15-14-23(21-10-8-7-9-11-21)28(31-5)30(25)33-29(24)27;1-17-14-19(3)30(5)24(15-17)25-18(2)16-22(20-10-7-6-8-11-20)26-21-12-9-13-23(29-4)27(21)31-28(25)26;1-17-13-19(3)30(5)25(14-17)26-18(2)11-12-22-23-15-21(20-9-7-6-8-10-20)16-24(29-4)27(23)31-28(22)26;1-17-15-19(3)30(5)24(16-17)25-18(2)11-12-22-26-21(20-9-7-6-8-10-20)13-14-23(29-4)28(26)31-27(22)25/h7-18H,1-4,6H3;3*6-16H,1-3,5H3/q4*+1/i18D;14D,15D;13D,14D;15D,16D
InChIKeyHLFXURHUAPWXPB-HSLZBLAZSA-N
MW1649.12 g/mol
LogP29.70
Rot. Bonds9

About 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium

4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (PubChem CID 163908717) has the molecular formula C114H96N8O4+4 and a molecular weight of 1649.12 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
PubChem CID163908717
Molecular FormulaC114H96N8O4+4
Molecular Weight1649.12 g/mol
Exact Mass1647.80
IUPAC Name4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
SMILES[2H]C(C)(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2c([N+]#[C-])c(-c4ccccc4)ccc23)c1.[2H]c1c(C)c([2H])c(-c2c(C)cc(-c3ccccc3)c3c2oc2c([N+]#[C-])cccc23)[n+](C)c1C.[2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])cc(-c4ccccc4)cc23)[n+](C)c1C.[2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])ccc(-c4ccccc4)c23)[n+](C)c1C
InChIInChI=1S/C30H27N2O.3C28H23N2O/c1-18(2)22-16-20(4)32(6)26(17-22)27-19(3)12-13-24-25-15-14-23(21-10-8-7-9-11-21)28(31-5)30(25)33-29(24)27;1-17-14-19(3)30(5)24(15-17)25-18(2)16-22(20-10-7-6-8-11-20)26-21-12-9-13-23(29-4)27(21)31-28(25)26;1-17-13-19(3)30(5)25(14-17)26-18(2)11-12-22-23-15-21(20-9-7-6-8-10-20)16-24(29-4)27(23)31-28(22)26;1-17-15-19(3)30(5)24(16-17)25-18(2)11-12-22-26-21(20-9-7-6-8-10-20)13-14-23(29-4)28(26)31-27(22)25/h7-18H,1-4,6H3;3*6-16H,1-3,5H3/q4*+1/i18D;14D,15D;13D,14D;15D,16D
InChIKeyHLFXURHUAPWXPB-HSLZBLAZSA-N
XLogP29.70
TPSA85.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001649.12
LogP ≤ 529.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium with MolForge

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Related Compounds

3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163629760
3,5-dideuterio-2-[6-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163866357
3,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
CID 163894226
6-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163557240
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
2-[7-(2-deuteriopropan-2-yl)-6-isocyano-3-methyldibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163857215
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163514896
3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3,5-dideuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-(8-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium
CID 163691972
5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778816
2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163806644
3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163956702

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium (CID 163908717) is 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is [2H]C(C)(C)c1cc(C)[n+](C)c(-c2c(C)ccc3c2oc2c([N+]#[C-])c(-c4ccccc4)ccc23)c1.[2H]c1c(C)c([2H])c(-c2c(C)cc(-c3ccccc3)c3c2oc2c([N+]#[C-])cccc23)[n+](C)c1C.[2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])cc(-c4ccccc4)cc23)[n+](C)c1C.[2H]c1c(C)c([2H])c(-c2c(C)ccc3c2oc2c([N+]#[C-])ccc(-c4ccccc4)c23)[n+](C)c1C.
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
The InChIKey is HLFXURHUAPWXPB-HSLZBLAZSA-N. The full InChI is InChI=1S/C30H27N2O.3C28H23N2O/c1-18(2)22-16-20(4)32(6)26(17-22)27-19(3)12-13-24-25-15-14-23(21-10-8-7-9-11-21)28(31-5)30(25)33-29(24)27;1-17-14-19(3)30(5)24(15-17)25-18(2)16-22(20-10-7-6-8-11-20)26-21-12-9-13-23(29-4)27(21)31-28(25)26;1-17-13-19(3)30(5)25(14-17)26-18(2)11-12-22-23-15-21(20-9-7-6-8-10-20)16-24(29-4)27(23)31-28(22)26;1-17-15-19(3)30(5)24(16-17)25-18(2)11-12-22-26-21(20-9-7-6-8-10-20)13-14-23(29-4)28(26)31-27(22)25/h7-18H,1-4,6H3;3*6-16H,1-3,5H3/q4*+1/i18D;14D,15D;13D,14D;15D,16D.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium?
4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium has a molecular weight of 1649.12 g/mol, XLogP of 29.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-2-(6-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1,6-dimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-8-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium;3,5-dideuterio-2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 163908717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).