4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

C33H31N2O2+ — CID 166037601

About 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 166037601) has the molecular formula C33H31N2O2+ and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
• PubChem CID: 166037601
• Molecular Formula: C33H31N2O2+
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.28
• IUPAC Name: 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCOCC5)cc4)c(C#N)ccc23)[n+](C)cc1C([2H])([2H])[2H]
• InChI: InChI=1S/C33H31N2O2/c1-20-5-11-27-28-12-10-26(18-34)31(25-8-6-23(7-9-25)24-13-15-36-16-14-24)33(28)37-32(27)30(20)29-17-21(2)22(3)19-35(29)4/h5-12,17,19,24H,13-16H2,1-4H3/q+1/i2D3,3D3,24D
• InChIKey: MLDIALDSGJLWPJ-XWFNCQDASA-N
• XLogP: 7.44
• TPSA: 50.04 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The IUPAC name of 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) is 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCOCC5)cc4)c(C#N)ccc23)[n+](C)cc1C([2H])([2H])[2H].

What is the InChIKey of 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The InChIKey is MLDIALDSGJLWPJ-XWFNCQDASA-N. The full InChI is InChI=1S/C33H31N2O2/c1-20-5-11-27-28-12-10-26(18-34)31(25-8-6-23(7-9-25)24-13-15-36-16-14-24)33(28)37-32(27)30(20)29-17-21(2)22(3)19-35(29)4/h5-12,17,19,24H,13-16H2,1-4H3/q+1/i2D3,3D3,24D.

What are the key properties of 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 494.67 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-deuteriooxan-4-yl)phenyl]-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).