4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile

C37H32N2O — CID 169301488

IUPAC4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
SMILES[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2ccc(C#N)c3c2oc2c(-c4ccccc4)cccc23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C37H32N2O/c1-23-18-25(20-37(3,4)5)14-16-28(23)32-19-33(39-22-24(32)2)30-17-15-27(21-38)34-31-13-9-12-29(35(31)40-36(30)34)26-10-7-6-8-11-26/h6-19,22H,20H2,1-5H3/i1D3,2D3,16D,20D2
InChIKeyORIDSRHKYKBRBY-UHDFTSPUSA-N
MW529.73 g/mol
LogP10.06
Rot. Bonds6

About 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile

4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile (PubChem CID 169301488) has the molecular formula C37H32N2O and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
PubChem CID169301488
Molecular FormulaC37H32N2O
Molecular Weight529.73 g/mol
Exact Mass529.31
IUPAC Name4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
SMILES[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2ccc(C#N)c3c2oc2c(-c4ccccc4)cccc23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C37H32N2O/c1-23-18-25(20-37(3,4)5)14-16-28(23)32-19-33(39-22-24(32)2)30-17-15-27(21-38)34-31-13-9-12-29(35(31)40-36(30)34)26-10-7-6-8-11-26/h6-19,22H,20H2,1-5H3/i1D3,2D3,16D,20D2
InChIKeyORIDSRHKYKBRBY-UHDFTSPUSA-N
XLogP10.06
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile with MolForge

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Related Compounds

8-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 166503140
trimethyl-[4-[2-(6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]germane
CID 168743718
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium
CID 169301606
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-4-yl]-methyl-diphenylsilane
CID 172542664
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridine
CID 166575779
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-(tert-butyl-methyl-phenylsilyl)dibenzofuran-3-carbonitrile
CID 172542695
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 169301656
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
CID 176756532
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 169301555
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153428694

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile?
The IUPAC name of 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile (CID 169301488) is 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile.
What is the SMILES notation for 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile?
The canonical SMILES for 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile is [2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2ccc(C#N)c3c2oc2c(-c4ccccc4)cccc23)ncc1C([2H])([2H])[2H].
What is the InChIKey of 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile?
The InChIKey is ORIDSRHKYKBRBY-UHDFTSPUSA-N. The full InChI is InChI=1S/C37H32N2O/c1-23-18-25(20-37(3,4)5)14-16-28(23)32-19-33(39-22-24(32)2)30-17-15-27(21-38)34-31-13-9-12-29(35(31)40-36(30)34)26-10-7-6-8-11-26/h6-19,22H,20H2,1-5H3/i1D3,2D3,16D,20D2.
What are the key properties of 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile?
4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile has a molecular weight of 529.73 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile is sourced from PubChem (CID 169301488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).