6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile

C38H35N2O+ — CID 164849257

About 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile

6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 164849257) has the molecular formula C38H35N2O+ and a molecular weight of 537.72 g/mol. Its IUPAC name is 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 164849257
• Molecular Formula: C38H35N2O+
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.29
• IUPAC Name: 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]C(C)(C)c1ccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C([2H])(C)C)cc[n+]5C)c(C)ccc34)cc2)cc1
• InChI: InChI=1S/C38H35N2O/c1-23(2)26-8-10-27(11-9-26)28-12-14-29(15-13-28)36-31(22-39)16-18-33-32-17-7-25(5)35(37(32)41-38(33)36)34-21-30(24(3)4)19-20-40(34)6/h7-21,23-24H,1-6H3/q+1/i23D,24D
• InChIKey: XCGUPQYBDPOCEW-JOZDILNBSA-N
• XLogP: 9.84
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	9.84
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 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile (CID 164849257) is 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile.

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

The canonical SMILES for 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile is [2H]C(C)(C)c1ccc(-c2ccc(-c3c(C#N)ccc4c3oc3c(-c5cc(C([2H])(C)C)cc[n+]5C)c(C)ccc34)cc2)cc1.

What is the InChIKey of 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is XCGUPQYBDPOCEW-JOZDILNBSA-N. The full InChI is InChI=1S/C38H35N2O/c1-23(2)26-8-10-27(11-9-26)28-12-14-29(15-13-28)36-31(22-39)16-18-33-32-17-7-25(5)35(37(32)41-38(33)36)34-21-30(24(3)4)19-20-40(34)6/h7-21,23-24H,1-6H3/q+1/i23D,24D.

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

6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 537.72 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).