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

C112H92N8O4+4 — CID 163557240

IUPAC6-(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
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)cc(-c3ccccc3)c3c2oc2cc([N+]#[C-])ccc23)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(-c4ccccc4)cc23)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(-c4ccccc4)c23)[n+](C)c1C.[C-]#[N+]c1cc2oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc3c2cc1-c1ccccc1
InChIInChI=1S/4C28H23N2O/c1-17-11-14-24(30(5)19(17)3)26-18(2)15-23(20-9-7-6-8-10-20)27-22-13-12-21(29-4)16-25(22)31-28(26)27;1-17-12-14-24(30(5)19(17)3)26-18(2)11-13-22-27-23(20-9-7-6-8-10-20)15-21(29-4)16-25(27)31-28(22)26;1-17-12-14-25(30(5)19(17)3)27-18(2)11-13-21-23-15-22(20-9-7-6-8-10-20)24(29-4)16-26(23)31-28(21)27;1-17-13-19(3)30(5)25(14-17)27-18(2)11-12-21-23-15-22(20-9-7-6-8-10-20)24(29-4)16-26(23)31-28(21)27/h4*6-16H,1-3,5H3/q4*+1/i3*1D3;
InChIKeyBYMAUQMXCMOWPN-AFSCPLLHSA-N
MW1623.07 g/mol
LogP28.88
Rot. Bonds11

About 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

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 (PubChem CID 163557240) has the molecular formula C112H92N8O4+4 and a molecular weight of 1623.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID163557240
Molecular FormulaC112H92N8O4+4
Molecular Weight1623.07 g/mol
Exact Mass1621.78
IUPAC Name6-(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
SMILES[2H]C([2H])([2H])c1ccc(-c2c(C)cc(-c3ccccc3)c3c2oc2cc([N+]#[C-])ccc23)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(-c4ccccc4)cc23)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(-c4ccccc4)c23)[n+](C)c1C.[C-]#[N+]c1cc2oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc3c2cc1-c1ccccc1
InChIInChI=1S/4C28H23N2O/c1-17-11-14-24(30(5)19(17)3)26-18(2)15-23(20-9-7-6-8-10-20)27-22-13-12-21(29-4)16-25(22)31-28(26)27;1-17-12-14-24(30(5)19(17)3)26-18(2)11-13-22-27-23(20-9-7-6-8-10-20)15-21(29-4)16-25(27)31-28(22)26;1-17-12-14-25(30(5)19(17)3)27-18(2)11-13-21-23-15-22(20-9-7-6-8-10-20)24(29-4)16-26(23)31-28(21)27;1-17-13-19(3)30(5)25(14-17)27-18(2)11-12-21-23-15-22(20-9-7-6-8-10-20)24(29-4)16-26(23)31-28(21)27/h4*6-16H,1-3,5H3/q4*+1/i3*1D3;
InChIKeyBYMAUQMXCMOWPN-AFSCPLLHSA-N
XLogP28.88
TPSA85.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.07
LogP ≤ 528.88
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 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 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-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
3-deuterio-2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium;3-deuterio-2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163441349
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
2-(7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,8-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163806643
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778687
2-(7-isocyano-3,9-dimethyldibenzofuran-4-yl)-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163806644
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2c(C)cc(-c3ccccc3)c3c2oc2cc([N+]#[C-])ccc23)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc([N+]#[C-])c(-c4ccccc4)cc23)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc([N+]#[C-])cc(-c4ccccc4)c23)[n+](C)c1C.[C-]#[N+]c1cc2oc3c(-c4cc(C)cc(C)[n+]4C)c(C)ccc3c2cc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BYMAUQMXCMOWPN-AFSCPLLHSA-N. The full InChI is InChI=1S/4C28H23N2O/c1-17-11-14-24(30(5)19(17)3)26-18(2)15-23(20-9-7-6-8-10-20)27-22-13-12-21(29-4)16-25(22)31-28(26)27;1-17-12-14-24(30(5)19(17)3)26-18(2)11-13-22-27-23(20-9-7-6-8-10-20)15-21(29-4)16-25(27)31-28(22)26;1-17-12-14-25(30(5)19(17)3)27-18(2)11-13-21-23-15-22(20-9-7-6-8-10-20)24(29-4)16-26(23)31-28(21)27;1-17-13-19(3)30(5)25(14-17)27-18(2)11-12-21-23-15-22(20-9-7-6-8-10-20)24(29-4)16-26(23)31-28(21)27/h4*6-16H,1-3,5H3/q4*+1/i3*1D3;.
What are the key properties of 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?
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 has a molecular weight of 1623.07 g/mol, XLogP of 28.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163557240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).