4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

C37H37N2O+ — CID 166038421

IUPAC4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2c(-c4ccc(C5([2H])CCC6CCCCC6C5)cc4)c(C#N)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C37H37N2O/c1-23-19-34(39(3)22-24(23)2)33-10-6-9-31-32-18-17-30(21-38)35(37(32)40-36(31)33)27-14-11-26(12-15-27)29-16-13-25-7-4-5-8-28(25)20-29/h6,9-12,14-15,17-19,22,25,28-29H,4-5,7-8,13,16,20H2,1-3H3/q+1/i1D3,2D3,29D
InChIKeyXYENMAPOSWASBH-CNGWXJCKSA-N
MW532.76 g/mol
LogP9.31
Rot. Bonds5

About 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 166038421) has the molecular formula C37H37N2O+ and a molecular weight of 532.76 g/mol. Its IUPAC name is 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
PubChem CID166038421
Molecular FormulaC37H37N2O+
Molecular Weight532.76 g/mol
Exact Mass532.33
IUPAC Name4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2c(-c4ccc(C5([2H])CCC6CCCCC6C5)cc4)c(C#N)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C37H37N2O/c1-23-19-34(39(3)22-24(23)2)33-10-6-9-31-32-18-17-30(21-38)35(37(32)40-36(31)33)27-14-11-26(12-15-27)29-16-13-25-7-4-5-8-28(25)20-29/h6,9-12,14-15,17-19,22,25,28-29H,4-5,7-8,13,16,20H2,1-3H3/q+1/i1D3,2D3,29D
InChIKeyXYENMAPOSWASBH-CNGWXJCKSA-N
XLogP9.31
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile with MolForge

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Related Compounds

4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166037671
4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166037601
4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 166037899
4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166038336
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
CID 166038166
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
4-(2-cyclopentyl-1,1,3,3-tetradeuterio-2H-inden-4-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166051829
4-deuterio-1-methyl-2-[3-methyl-6-[2,3,5,6-tetradeuterio-4-(1-deuteriocyclohexyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 167357903
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (CID 166038421) is 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cc(-c2cccc3c2oc2c(-c4ccc(C5([2H])CCC6CCCCC6C5)cc4)c(C#N)ccc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?
The InChIKey is XYENMAPOSWASBH-CNGWXJCKSA-N. The full InChI is InChI=1S/C37H37N2O/c1-23-19-34(39(3)22-24(23)2)33-10-6-9-31-32-18-17-30(21-38)35(37(32)40-36(31)33)27-14-11-26(12-15-27)29-16-13-25-7-4-5-8-28(25)20-29/h6,9-12,14-15,17-19,22,25,28-29H,4-5,7-8,13,16,20H2,1-3H3/q+1/i1D3,2D3,29D.
What are the key properties of 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?
4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 532.76 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-deuterio-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)phenyl]-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).