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

C35H29N2O+ — CID 164849310

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

6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 164849310) has the molecular formula C35H29N2O+ and a molecular weight of 495.64 g/mol. Its IUPAC name is 6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 164849310
• Molecular Formula: C35H29N2O+
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.24
• IUPAC Name: 6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]c1cccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccc(C([2H])(C)C)cc5)cc4)c(C#N)ccc23)[n+]1C
• InChI: InChI=1S/C35H29N2O/c1-22(2)24-9-11-25(12-10-24)26-13-15-27(16-14-26)33-28(21-36)17-19-30-29-18-8-23(3)32(34(29)38-35(30)33)31-7-5-6-20-37(31)4/h5-20,22H,1-4H3/q+1/i20D,22D
• InChIKey: IVMHBODGIAYQSS-HOIYSLMRSA-N
• XLogP: 8.72
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	8.72
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-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile (CID 164849310) is 6-(6-deuterio-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-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile is [2H]c1cccc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccc(C([2H])(C)C)cc5)cc4)c(C#N)ccc23)[n+]1C.

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

The InChIKey is IVMHBODGIAYQSS-HOIYSLMRSA-N. The full InChI is InChI=1S/C35H29N2O/c1-22(2)24-9-11-25(12-10-24)26-13-15-27(16-14-26)33-28(21-36)17-19-30-29-18-8-23(3)32(34(29)38-35(30)33)31-7-5-6-20-37(31)4/h5-20,22H,1-4H3/q+1/i20D,22D.

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

6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 495.64 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-deuterio-1-methylpyridin-1-ium-2-yl)-4-[4-[4-(2-deuteriopropan-2-yl)phenyl]phenyl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).