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

C31H29N2O+ — CID 162505780

IUPAC4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-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
InChIInChI=1S/C31H29N2O/c1-19(2)17-22-10-16-27(33(6)18-22)28-21(4)9-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-11-7-20(3)8-12-23/h7-16,18-19H,17H2,1-4,6H3/q+1/i10D,17D2
InChIKeyOXOZTAPZPYEKDD-IQPGACPPSA-N
MW448.60 g/mol
LogP8.11
Rot. Bonds4

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

4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 162505780) has the molecular formula C31H29N2O+ and a molecular weight of 448.60 g/mol. Its IUPAC name is 4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-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-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID162505780
Molecular FormulaC31H29N2O+
Molecular Weight448.60 g/mol
Exact Mass448.25
IUPAC Name4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-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
InChIInChI=1S/C31H29N2O/c1-19(2)17-22-10-16-27(33(6)18-22)28-21(4)9-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-11-7-20(3)8-12-23/h7-16,18-19H,17H2,1-4,6H3/q+1/i10D,17D2
InChIKeyOXOZTAPZPYEKDD-IQPGACPPSA-N
XLogP8.11
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 58.11
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-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
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163804878
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
[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
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 162505903
2-[7-(1,1-dideuterio-2-methylpropyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615544
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
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-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-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 162505780) is 4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-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.
What is the InChIKey of 4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is OXOZTAPZPYEKDD-IQPGACPPSA-N. The full InChI is InChI=1S/C31H29N2O/c1-19(2)17-22-10-16-27(33(6)18-22)28-21(4)9-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-11-7-20(3)8-12-23/h7-16,18-19H,17H2,1-4,6H3/q+1/i10D,17D2.
What are the key properties of 4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 448.60 g/mol, XLogP of 8.11, 4 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-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 162505780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).