8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile

C23H21N2+ — CID 163861621

IUPAC8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(C)[n+](C)c(-c2c(C)ccc3c2Cc2ccc(C#N)cc2-3)c1
InChIInChI=1S/C23H21N2/c1-14-9-16(3)25(4)22(10-14)23-15(2)5-8-19-20-11-17(13-24)6-7-18(20)12-21(19)23/h5-11H,12H2,1-4H3/q+1/i1D3
InChIKeyWOTZDFALKXQFJC-FIBGUPNXSA-N
MW328.45 g/mol
LogP4.55
Rot. Bonds2

About 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile

8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile (PubChem CID 163861621) has the molecular formula C23H21N2+ and a molecular weight of 328.45 g/mol. Its IUPAC name is 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile.

Molecular Properties

Compound Name8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile
PubChem CID163861621
Molecular FormulaC23H21N2+
Molecular Weight328.45 g/mol
Exact Mass328.19
IUPAC Name8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile
SMILES[2H]C([2H])([2H])c1cc(C)[n+](C)c(-c2c(C)ccc3c2Cc2ccc(C#N)cc2-3)c1
InChIInChI=1S/C23H21N2/c1-14-9-16(3)25(4)22(10-14)23-15(2)5-8-19-20-11-17(13-24)6-7-18(20)12-21(19)23/h5-11H,12H2,1-4H3/q+1/i1D3
InChIKeyWOTZDFALKXQFJC-FIBGUPNXSA-N
XLogP4.55
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile;8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-4-carbonitrile;8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-9H-fluorene-1-carbonitrile;8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-9H-fluorene-2-carbonitrile;8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,6-dimethylpyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile
CID 163861619
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 158886886
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
CID 158397325
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium)
CID 163471923
10-oxo-9H-anthracene-2,6-dicarbonitrile
CID 154632317
7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-9H-fluorene-4-carbonitrile
CID 159136573
ethane;methane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methyl-9H-fluoren-3-yl)pyridin-1-ium;1-methyl-2-(3-methyl-9H-fluoren-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-9H-fluoren-4-yl)pyridin-1-ium
CID 159448244
2-(2,3-dimethylphenyl)-1,4-dimethyl-6-(trideuteriomethyl)pyridin-1-ium
CID 157197057

Frequently Asked Questions

What is the IUPAC name of 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile?
The IUPAC name of 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile (CID 163861621) is 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile.
What is the SMILES notation for 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile?
The canonical SMILES for 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile is [2H]C([2H])([2H])c1cc(C)[n+](C)c(-c2c(C)ccc3c2Cc2ccc(C#N)cc2-3)c1.
What is the InChIKey of 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile?
The InChIKey is WOTZDFALKXQFJC-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H21N2/c1-14-9-16(3)25(4)22(10-14)23-15(2)5-8-19-20-11-17(13-24)6-7-18(20)12-21(19)23/h5-11H,12H2,1-4H3/q+1/i1D3.
What are the key properties of 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile?
8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile has a molecular weight of 328.45 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,6-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-9H-fluorene-3-carbonitrile is sourced from PubChem (CID 163861621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).