4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine

C29H27NO — CID 166503077

IUPAC4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
SMILES[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1ccnc(-c2cccc3c2oc2cc(C([2H])([2H])[2H])ccc23)c1
InChIInChI=1S/C29H27NO/c1-19-8-13-23-24-6-5-7-25(28(24)31-27(23)16-19)26-17-22(14-15-30-26)21-11-9-20(10-12-21)18-29(2,3)4/h5-17H,18H2,1-4H3/i1D3,11D,12D,18D2
InChIKeyONKVSDDOFHQKND-RHXPTQMPSA-N
MW412.58 g/mol
LogP8.21
Rot. Bonds4

About 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine

4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine (PubChem CID 166503077) has the molecular formula C29H27NO and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine.

Molecular Properties

Compound Name4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
PubChem CID166503077
Molecular FormulaC29H27NO
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
SMILES[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1ccnc(-c2cccc3c2oc2cc(C([2H])([2H])[2H])ccc23)c1
InChIInChI=1S/C29H27NO/c1-19-8-13-23-24-6-5-7-25(28(24)31-27(23)16-19)26-17-22(14-15-30-26)21-11-9-20(10-12-21)18-29(2,3)4/h5-17H,18H2,1-4H3/i1D3,11D,12D,18D2
InChIKeyONKVSDDOFHQKND-RHXPTQMPSA-N
XLogP8.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166172190
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
4-[dideuterio(phenyl)methyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 162710303
2-(7-phenyldibenzofuran-4-yl)-4-(trideuteriomethyl)pyridine
CID 166573759
3-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-3-yl]benzonitrile
CID 170546352
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
2-dibenzofuran-4-yl-4-(4-methylphenyl)pyridine
CID 140775845
4-(2-deuteriopropan-2-yl)-2-[7-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]pyridine
CID 166573548
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
CID 168829154
4-(4-tert-butylphenyl)-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)pyridine
CID 166043906
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzofuro[3,2-h]quinoline
CID 172522712

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The IUPAC name of 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine (CID 166503077) is 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine.
What is the SMILES notation for 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The canonical SMILES for 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine is [2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1ccnc(-c2cccc3c2oc2cc(C([2H])([2H])[2H])ccc23)c1.
What is the InChIKey of 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The InChIKey is ONKVSDDOFHQKND-RHXPTQMPSA-N. The full InChI is InChI=1S/C29H27NO/c1-19-8-13-23-24-6-5-7-25(28(24)31-27(23)16-19)26-17-22(14-15-30-26)21-11-9-20(10-12-21)18-29(2,3)4/h5-17H,18H2,1-4H3/i1D3,11D,12D,18D2.
What are the key properties of 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine has a molecular weight of 412.58 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine is sourced from PubChem (CID 166503077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).