7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole

C29H32N2O — CID 158062517

IUPAC7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole
SMILES[2H]C([2H])([2H])c1nc2cccc(-c3cc(-c4ccc(C5([2H])CCC(C)(C)CC5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)c2o1
InChIInChI=1S/C29H32N2O/c1-18-15-22(21-11-13-29(4,5)14-12-21)9-10-23(18)25-16-27(30-17-19(25)2)24-7-6-8-26-28(24)32-20(3)31-26/h6-10,15-17,21H,11-14H2,1-5H3/i1D3,2D3,3D3,21D
InChIKeyWQVKWYLLAZUYCP-FWBWSMEVSA-N
MW434.65 g/mol
LogP8.17
Rot. Bonds6

About 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole

7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole (PubChem CID 158062517) has the molecular formula C29H32N2O and a molecular weight of 434.65 g/mol. Its IUPAC name is 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole
PubChem CID158062517
Molecular FormulaC29H32N2O
Molecular Weight434.65 g/mol
Exact Mass434.31
IUPAC Name7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole
SMILES[2H]C([2H])([2H])c1nc2cccc(-c3cc(-c4ccc(C5([2H])CCC(C)(C)CC5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)c2o1
InChIInChI=1S/C29H32N2O/c1-18-15-22(21-11-13-29(4,5)14-12-21)9-10-23(18)25-16-27(30-17-19(25)2)24-7-6-8-26-28(24)32-20(3)31-26/h6-10,15-17,21H,11-14H2,1-5H3/i1D3,2D3,3D3,21D
InChIKeyWQVKWYLLAZUYCP-FWBWSMEVSA-N
XLogP8.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 157360237
4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)pyridine
CID 158314441
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168730306
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl]pyridine
CID 176846602
6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzotellurophene-3-carbonitrile
CID 169026350
2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452918
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(trideuteriomethyl)benzene
CID 155785036
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridine
CID 157396309
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
6-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]-8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-methylphenyl]-5-methyl-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 163785591
8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 170521593
trimethyl-[4-[2-(6-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]germane
CID 168743718

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole?
The IUPAC name of 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole (CID 158062517) is 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole.
What is the SMILES notation for 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole?
The canonical SMILES for 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole is [2H]C([2H])([2H])c1nc2cccc(-c3cc(-c4ccc(C5([2H])CCC(C)(C)CC5)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)c2o1.
What is the InChIKey of 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole?
The InChIKey is WQVKWYLLAZUYCP-FWBWSMEVSA-N. The full InChI is InChI=1S/C29H32N2O/c1-18-15-22(21-11-13-29(4,5)14-12-21)9-10-23(18)25-16-27(30-17-19(25)2)24-7-6-8-26-28(24)32-20(3)31-26/h6-10,15-17,21H,11-14H2,1-5H3/i1D3,2D3,3D3,21D.
What are the key properties of 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole?
7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole has a molecular weight of 434.65 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole is sourced from PubChem (CID 158062517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).