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

C35H27N3O — CID 171407231

IUPAC9-(1,1-dideuterio-2,2-dimethylpropyl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)ccc2c1oc1c(-c3ccccn3)ccc(C([2H])([2H])C(C)(C)C)c12
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/i4D,5D,6D,7D,10D,11D,13D,14D,20D2
InChIKeyFRLVEYRYODFIFC-VVLMKLBISA-N
MW515.68 g/mol
LogP9.21
Rot. Bonds3

About 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

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 (PubChem CID 171407231) has the molecular formula C35H27N3O and a molecular weight of 515.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(1,1-dideuterio-2,2-dimethylpropyl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
PubChem CID171407231
Molecular FormulaC35H27N3O
Molecular Weight515.68 g/mol
Exact Mass515.28
IUPAC Name9-(1,1-dideuterio-2,2-dimethylpropyl)-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)ccc2c1oc1c(-c3ccccn3)ccc(C([2H])([2H])C(C)(C)C)c12
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/i4D,5D,6D,7D,10D,11D,13D,14D,20D2
InChIKeyFRLVEYRYODFIFC-VVLMKLBISA-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 ≤ 500515.68
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 171055533
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
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
9-(2-methylpropyl)-3-phenyl-6-pyridin-2-yldibenzofuran-4-carbonitrile
CID 170253714
9-tert-butyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(4-methyl-5-phenyl-2-pyridinyl)dibenzofuran-3-carbonitrile
CID 177287870
4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
CID 169301488
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-(3-cyanophenyl)-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 166043478
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(C#N)ccc2c1oc1c(-c3ccccn3)ccc(C([2H])([2H])C(C)(C)C)c12.
What is the InChIKey of 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?
The InChIKey is FRLVEYRYODFIFC-VVLMKLBISA-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/i4D,5D,6D,7D,10D,11D,13D,14D,20D2.
What are the key properties of 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?
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 has a molecular weight of 515.68 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 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 is sourced from PubChem (CID 171407231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).