4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C31H28FN2O+ — CID 164778687

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1cc(-c2c(C)cc(-c3ccccc3)c3c2oc2cc([N+]#[C-])ccc23)[n+](C)cc1F)C(C)(C)C
InChIInChI=1S/C31H28FN2O/c1-19-14-24(20-10-8-7-9-11-20)29-23-13-12-22(33-5)16-27(23)35-30(29)28(19)26-15-21(17-31(2,3)4)25(32)18-34(26)6/h7-16,18H,17H2,1-4,6H3/q+1/i17D2
InChIKeyGVGUERVCOJUXSQ-FBCWWBABSA-N
MW465.59 g/mol
LogP8.33
Rot. Bonds3

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164778687) has the molecular formula C31H28FN2O+ and a molecular weight of 465.59 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164778687
Molecular FormulaC31H28FN2O+
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1cc(-c2c(C)cc(-c3ccccc3)c3c2oc2cc([N+]#[C-])ccc23)[n+](C)cc1F)C(C)(C)C
InChIInChI=1S/C31H28FN2O/c1-19-14-24(20-10-8-7-9-11-20)29-23-13-12-22(33-5)16-27(23)35-30(29)28(19)26-15-21(17-31(2,3)4)25(32)18-34(26)6/h7-16,18H,17H2,1-4,6H3/q+1/i17D2
InChIKeyGVGUERVCOJUXSQ-FBCWWBABSA-N
XLogP8.33
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169283010
5-(1,1-dideuterio-2-methylpropyl)-4-fluoro-2-(6-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778816
4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-2-[7-isocyano-3-methyl-9-(trideuteriomethyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164778692
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164777793
4-fluoro-2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 164778764
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
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384
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
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163629760

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164778687) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [2H]C([2H])(c1cc(-c2c(C)cc(-c3ccccc3)c3c2oc2cc([N+]#[C-])ccc23)[n+](C)cc1F)C(C)(C)C.
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is GVGUERVCOJUXSQ-FBCWWBABSA-N. The full InChI is InChI=1S/C31H28FN2O/c1-19-14-24(20-10-8-7-9-11-20)29-23-13-12-22(33-5)16-27(23)35-30(29)28(19)26-15-21(17-31(2,3)4)25(32)18-34(26)6/h7-16,18H,17H2,1-4,6H3/q+1/i17D2.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 465.59 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-(7-isocyano-3-methyl-1-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164778687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).