4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C39H37FNO+ — CID 164849172

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849172) has the molecular formula C39H37FNO+ and a molecular weight of 556.74 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 164849172
• Molecular Formula: C39H37FNO+
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.30
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)ccc23)c1)C(C)(C)C
• InChI: InChI=1S/C39H37FNO/c1-23-12-14-28-29-16-17-32(40)35(25-13-15-27-26-10-8-9-11-30(26)39(5,6)31(27)21-25)37(29)42-36(28)34(23)33-20-24(18-19-41(33)7)22-38(2,3)4/h8-21H,22H2,1-7H3/q+1/i22D2
• InChIKey: NNLRGQAFORSUCR-CVKSOVQJSA-N
• XLogP: 10.09
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849172) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)ccc23)c1)C(C)(C)C.

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is NNLRGQAFORSUCR-CVKSOVQJSA-N. The full InChI is InChI=1S/C39H37FNO/c1-23-12-14-28-29-16-17-32(40)35(25-13-15-27-26-10-8-9-11-30(26)39(5,6)31(27)21-25)37(29)42-36(28)34(23)33-20-24(18-19-41(33)7)22-38(2,3)4/h8-21H,22H2,1-7H3/q+1/i22D2.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 556.74 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).