4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

C41H41N2O+ — CID 164849788

About 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 164849788) has the molecular formula C41H41N2O+ and a molecular weight of 579.80 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 164849788
• Molecular Formula: C41H41N2O+
• Molecular Weight: 579.80 g/mol
• Exact Mass: 579.33
• IUPAC Name: 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)c(C#N)ccc23)c1)C(C)(C)C
• InChI: InChI=1S/C41H41N2O/c1-26-12-18-33-34-19-15-31(25-42)37(30-11-9-10-29(23-30)28-13-16-32(17-14-28)41(5,6)7)39(34)44-38(33)36(26)35-22-27(20-21-43(35)8)24-40(2,3)4/h9-23H,24H2,1-8H3/q+1/i24D2
• InChIKey: UDQNAXHQXAMBHD-XRAPWQDJSA-N
• XLogP: 10.48
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.80
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (CID 164849788) is 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)c(C#N)ccc23)c1)C(C)(C)C.

What is the InChIKey of 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is UDQNAXHQXAMBHD-XRAPWQDJSA-N. The full InChI is InChI=1S/C41H41N2O/c1-26-12-18-33-34-19-15-31(25-42)37(30-11-9-10-29(23-30)28-13-16-32(17-14-28)41(5,6)7)39(34)44-38(33)36(26)35-22-27(20-21-43(35)8)24-40(2,3)4/h9-23H,24H2,1-8H3/q+1/i24D2.

What are the key properties of 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 579.80 g/mol, XLogP of 10.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-tert-butylphenyl)phenyl]-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).