4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile

C38H32FN2O+ — CID 169283139

About 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile

4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile (PubChem CID 169283139) has the molecular formula C38H32FN2O+ and a molecular weight of 558.73 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
• PubChem CID: 169283139
• Molecular Formula: C38H32FN2O+
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
• SMILES: [2H]C([2H])([2H])C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc(C#N)c23)[n+](C)cc1F)C([2H])([2H])[2H]
• InChI: InChI=1S/C38H32FN2O/c1-21(2)29-18-33(41(6)20-32(29)39)34-22(3)11-14-28-35-24(19-40)13-15-25(36(35)42-37(28)34)23-12-16-27-26-9-7-8-10-30(26)38(4,5)31(27)17-23/h7-18,20-21H,1-6H3/q+1/i1D3,2D3,21D
• InChIKey: PVMMMQPOJIXDQN-PRCNHKIYSA-N
• XLogP: 9.49
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	9.49
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-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile (CID 169283139) is 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile.

What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile is [2H]C([2H])([2H])C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc(C#N)c23)[n+](C)cc1F)C([2H])([2H])[2H].

What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

The InChIKey is PVMMMQPOJIXDQN-PRCNHKIYSA-N. The full InChI is InChI=1S/C38H32FN2O/c1-21(2)29-18-33(41(6)20-32(29)39)34-22(3)11-14-28-35-24(19-40)13-15-25(36(35)42-37(28)34)23-12-16-27-26-9-7-8-10-30(26)38(4,5)31(27)17-23/h7-18,20-21H,1-6H3/q+1/i1D3,2D3,21D.

What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile?

4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile has a molecular weight of 558.73 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 169283139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).