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

C35H27N3O — CID 171055531

IUPAC4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
SMILES[2H]C([2H])(c1ccc(-c2ccccn2)c2oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc3c12)C(C)(C)C
InChIInChI=1S/C35H27N3O/c1-35(2,3)20-22-15-17-26(28-12-8-9-19-37-28)33-31(22)27-18-16-23(21-36)32(34(27)39-33)38-29-13-6-4-10-24(29)25-11-5-7-14-30(25)38/h4-19H,20H2,1-3H3/i20D2
InChIKeyFRLVEYRYODFIFC-FCLBBQIASA-N
MW507.63 g/mol
LogP9.21
Rot. Bonds3

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

4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile (PubChem CID 171055531) has the molecular formula C35H27N3O and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
PubChem CID171055531
Molecular FormulaC35H27N3O
Molecular Weight507.63 g/mol
Exact Mass507.23
IUPAC Name4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
SMILES[2H]C([2H])(c1ccc(-c2ccccn2)c2oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc3c12)C(C)(C)C
InChIInChI=1S/C35H27N3O/c1-35(2,3)20-22-15-17-26(28-12-8-9-19-37-28)33-31(22)27-18-16-23(21-36)32(34(27)39-33)38-29-13-6-4-10-24(29)25-11-5-7-14-30(25)38/h4-19H,20H2,1-3H3/i20D2
InChIKeyFRLVEYRYODFIFC-FCLBBQIASA-N
XLogP9.21
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
9-(1,1-dideuterio-2,2-dimethylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 171055533
5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 171055530
6-(2-methylpropyl)-4-pyridin-2-yldibenzofuran-1-carbonitrile
CID 170252554
5-carbazol-9-yl-4,6-bis(3-pyridin-2-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 170010813
9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
CID 177287870
9-(2-methylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 170253714
5-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine;9-(3-cyano-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)carbazole-2-carbonitrile;iridium
CID 168794153
5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774663
4-phenanthren-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 169077042
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
CID 176756532

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
The IUPAC name of 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile (CID 171055531) is 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
The canonical SMILES for 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile is [2H]C([2H])(c1ccc(-c2ccccn2)c2oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc3c12)C(C)(C)C.
What is the InChIKey of 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
The InChIKey is FRLVEYRYODFIFC-FCLBBQIASA-N. The full InChI is InChI=1S/C35H27N3O/c1-35(2,3)20-22-15-17-26(28-12-8-9-19-37-28)33-31(22)27-18-16-23(21-36)32(34(27)39-33)38-29-13-6-4-10-24(29)25-11-5-7-14-30(25)38/h4-19H,20H2,1-3H3/i20D2.
What are the key properties of 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile?
4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile has a molecular weight of 507.63 g/mol, XLogP of 9.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 171055531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).