4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C32H31N2O+ — CID 162505994

IUPAC4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C)cc4)c([N+]#[C-])ccc23)[n+](C)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C32H31N2O/c1-20-8-12-23(13-9-20)29-26(33-6)16-15-25-24-14-10-21(2)28(30(24)35-31(25)29)27-17-11-22(19-34(27)7)18-32(3,4)5/h8-17,19H,18H2,1-5,7H3/q+1/i11D,18D2
InChIKeyHATUOAZMDMAXKR-HLFXEUKNSA-N
MW462.63 g/mol
LogP8.50
Rot. Bonds3

About 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 162505994) has the molecular formula C32H31N2O+ and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID162505994
Molecular FormulaC32H31N2O+
Molecular Weight462.63 g/mol
Exact Mass462.26
IUPAC Name4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C)cc4)c([N+]#[C-])ccc23)[n+](C)cc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C32H31N2O/c1-20-8-12-23(13-9-20)29-26(33-6)16-15-25-24-14-10-21(2)28(30(24)35-31(25)29)27-17-11-22(19-34(27)7)18-32(3,4)5/h8-17,19H,18H2,1-5,7H3/q+1/i11D,18D2
InChIKeyHATUOAZMDMAXKR-HLFXEUKNSA-N
XLogP8.50
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 58.50
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'}

Analyze 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 162505780
[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 163830004
5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505922
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
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164777793
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163935112
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

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 162505994) is 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C)cc4)c([N+]#[C-])ccc23)[n+](C)cc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is HATUOAZMDMAXKR-HLFXEUKNSA-N. The full InChI is InChI=1S/C32H31N2O/c1-20-8-12-23(13-9-20)29-26(33-6)16-15-25-24-14-10-21(2)28(30(24)35-31(25)29)27-17-11-22(19-34(27)7)18-32(3,4)5/h8-17,19H,18H2,1-5,7H3/q+1/i11D,18D2.
What are the key properties of 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 462.63 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 162505994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).