6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile

C40H40N2OSi — CID 176728689

IUPAC6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1c(C#N)ccc2c1oc1c(-c3cc(-c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4)ccn3)ccc([Si](C)(C)C)c12
InChIInChI=1S/C40H40N2OSi/c1-24(2)31-10-9-11-32(25(3)4)37(31)28-14-12-27(13-15-28)29-20-21-42-35(22-29)33-18-19-36(44(6,7)8)38-34-17-16-30(23-41)26(5)39(34)43-40(33)38/h9-22,24-25H,1-8H3/i5D3
InChIKeyZBFSLWPVMZMDIZ-VPYROQPTSA-N
MW595.88 g/mol
LogP10.95
Rot. Bonds7

About 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile

6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile (PubChem CID 176728689) has the molecular formula C40H40N2OSi and a molecular weight of 595.88 g/mol. Its IUPAC name is 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile
PubChem CID176728689
Molecular FormulaC40H40N2OSi
Molecular Weight595.88 g/mol
Exact Mass595.31
IUPAC Name6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile
SMILES[2H]C([2H])([2H])c1c(C#N)ccc2c1oc1c(-c3cc(-c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4)ccn3)ccc([Si](C)(C)C)c12
InChIInChI=1S/C40H40N2OSi/c1-24(2)31-10-9-11-32(25(3)4)37(31)28-14-12-27(13-15-28)29-20-21-42-35(22-29)33-18-19-36(44(6,7)8)38-34-17-16-30(23-41)26(5)39(34)43-40(33)38/h9-22,24-25H,1-8H3/i5D3
InChIKeyZBFSLWPVMZMDIZ-VPYROQPTSA-N
XLogP10.95
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.88
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-tert-butylphenyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728815
9-tert-butyl-6-[4-(4-tert-butylphenyl)-2-pyridinyl]-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 176728745
2-[6-(2,6-difluoro-4-phenylphenyl)dibenzofuran-4-yl]-4-[2,6-di(propan-2-yl)phenyl]pyridine
CID 169301549
6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-naphthalen-2-yl-9-propan-2-yldibenzofuran-3-carbonitrile
CID 176756532
8-(4-propan-2-ylphenyl)-4-pyridin-2-yldibenzofuran-1-carbonitrile
CID 170253105
2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]-4-propan-2-ylpyridine
CID 166576213
4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166574628
4-carbazol-9-yl-9-propan-2-yl-6-pyridin-2-yldibenzofuran-3-carbonitrile
CID 177287949
6-[4-[4-[dideuterio-(1,1-dimethylsilolan-2-yl)methyl]-2-propan-2-ylphenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyldibenzofuran-3-carbonitrile
CID 176802691
6-(2-methylpropyl)-4-pyridin-2-yldibenzofuran-1-carbonitrile
CID 170252554
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-4-propan-2-ylpyridine
CID 166573402
4-(2-deuteriopropan-2-yl)-2-[7-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]pyridine
CID 166573548

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile?
The IUPAC name of 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile (CID 176728689) is 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1c(C#N)ccc2c1oc1c(-c3cc(-c4ccc(-c5c(C(C)C)cccc5C(C)C)cc4)ccn3)ccc([Si](C)(C)C)c12.
What is the InChIKey of 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile?
The InChIKey is ZBFSLWPVMZMDIZ-VPYROQPTSA-N. The full InChI is InChI=1S/C40H40N2OSi/c1-24(2)31-10-9-11-32(25(3)4)37(31)28-14-12-27(13-15-28)29-20-21-42-35(22-29)33-18-19-36(44(6,7)8)38-34-17-16-30(23-41)26(5)39(34)43-40(33)38/h9-22,24-25H,1-8H3/i5D3.
What are the key properties of 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile?
6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile has a molecular weight of 595.88 g/mol, XLogP of 10.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2,6-di(propan-2-yl)phenyl]phenyl]-2-pyridinyl]-4-(trideuteriomethyl)-9-trimethylsilyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 176728689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).