9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile

C29H24N2O — CID 171055533

IUPAC9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
SMILES[2H]C([2H])(c1ccc(-c2ccccn2)c2oc3c(C#N)c(-c4ccccc4)ccc3c12)C(C)(C)C
InChIInChI=1S/C29H24N2O/c1-29(2,3)17-20-12-13-22(25-11-7-8-16-31-25)28-26(20)23-15-14-21(19-9-5-4-6-10-19)24(18-30)27(23)32-28/h4-16H,17H2,1-3H3/i17D2
InChIKeyLOLLGCSUPCQCSP-FBCWWBABSA-N
MW418.54 g/mol
LogP7.78
Rot. Bonds3

About 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile

9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile (PubChem CID 171055533) has the molecular formula C29H24N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile.

Molecular Properties

Compound Name9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
PubChem CID171055533
Molecular FormulaC29H24N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC Name9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
SMILES[2H]C([2H])(c1ccc(-c2ccccn2)c2oc3c(C#N)c(-c4ccccc4)ccc3c12)C(C)(C)C
InChIInChI=1S/C29H24N2O/c1-29(2,3)17-20-12-13-22(25-11-7-8-16-31-25)28-26(20)23-15-14-21(19-9-5-4-6-10-19)24(18-30)27(23)32-28/h4-16H,17H2,1-3H3/i17D2
InChIKeyLOLLGCSUPCQCSP-FBCWWBABSA-N
XLogP7.78
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(2-methylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 170253714
4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 171055531
9-(1,1-dideuterio-2,2-dimethylpropyl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 171407231
6-(2-methylpropyl)-4-pyridin-2-yldibenzofuran-1-carbonitrile
CID 170252554
4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
CID 169301488
3-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-3-yl]benzonitrile
CID 170546352
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
CID 176756532
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-naphtho[2,3-b][1]benzofuran-4-yl-3-phenylpyridine
CID 176623926
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9-phenyldibenzofuran-3-yl)pyridine
CID 166573930

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile?
The IUPAC name of 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile (CID 171055533) is 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile.
What is the SMILES notation for 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile?
The canonical SMILES for 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile is [2H]C([2H])(c1ccc(-c2ccccn2)c2oc3c(C#N)c(-c4ccccc4)ccc3c12)C(C)(C)C.
What is the InChIKey of 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile?
The InChIKey is LOLLGCSUPCQCSP-FBCWWBABSA-N. The full InChI is InChI=1S/C29H24N2O/c1-29(2,3)17-20-12-13-22(25-11-7-8-16-31-25)28-26(20)23-15-14-21(19-9-5-4-6-10-19)24(18-30)27(23)32-28/h4-16H,17H2,1-3H3/i17D2.
What are the key properties of 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile?
9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile has a molecular weight of 418.54 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile is sourced from PubChem (CID 171055533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).