4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine

C27H22FNO — CID 166574628

IUPAC4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1c(-c2ccc(F)cc2)ccc2c1oc1c(-c3cc(C([2H])(C)C)ccn3)cccc12
InChIInChI=1S/C27H22FNO/c1-16(2)19-13-14-29-25(15-19)24-6-4-5-22-23-12-11-21(17(3)26(23)30-27(22)24)18-7-9-20(28)10-8-18/h4-16H,1-3H3/i3D3,16D
InChIKeyJLXKMWAEWGKKQP-ZVQYDZOPSA-N
MW399.50 g/mol
LogP7.89
Rot. Bonds4

About 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine

4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine (PubChem CID 166574628) has the molecular formula C27H22FNO and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
PubChem CID166574628
Molecular FormulaC27H22FNO
Molecular Weight399.50 g/mol
Exact Mass399.19
IUPAC Name4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1c(-c2ccc(F)cc2)ccc2c1oc1c(-c3cc(C([2H])(C)C)ccn3)cccc12
InChIInChI=1S/C27H22FNO/c1-16(2)19-13-14-29-25(15-19)24-6-4-5-22-23-12-11-21(17(3)26(23)30-27(22)24)18-7-9-20(28)10-8-18/h4-16H,1-3H3/i3D3,16D
InChIKeyJLXKMWAEWGKKQP-ZVQYDZOPSA-N
XLogP7.89
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]-4-propan-2-ylpyridine
CID 166576213
4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid
CID 166573818
4-(2-deuteriopropan-2-yl)-2-[7-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]pyridine
CID 166573548
4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-dibenzofuran-4-ylpyridine
CID 177279356
2-(7-tert-butyldibenzofuran-4-yl)-4-(2-deuteriopropan-2-yl)pyridine
CID 165169386
2-[8-phenyl-6-(trideuteriomethyl)dibenzofuran-4-yl]-4-propan-2-ylpyridine
CID 166577199
8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 140692664
2-[7-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-4-(2-deuteriopropan-2-yl)pyridine
CID 162708190
4-(2-deuteriopropan-2-yl)-2-(1-phenyldibenzofuran-4-yl)pyridine
CID 166575304
4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575526
4-propan-2-yl-2-(7-propan-2-yldibenzofuran-4-yl)pyridine
CID 140607533
4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)dibenzofuran-4-yl]pyridine
CID 166573663

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine (CID 166574628) is 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine is [2H]C([2H])([2H])c1c(-c2ccc(F)cc2)ccc2c1oc1c(-c3cc(C([2H])(C)C)ccn3)cccc12.
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
The InChIKey is JLXKMWAEWGKKQP-ZVQYDZOPSA-N. The full InChI is InChI=1S/C27H22FNO/c1-16(2)19-13-14-29-25(15-19)24-6-4-5-22-23-12-11-21(17(3)26(23)30-27(22)24)18-7-9-20(28)10-8-18/h4-16H,1-3H3/i3D3,16D.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine?
4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine has a molecular weight of 399.50 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine is sourced from PubChem (CID 166574628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).