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

C29H27NS — CID 166574090

IUPAC4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(sc4c(-c5cc(C([2H])([2H])C(C)C)ccn5)cccc43)c2C([2H])([2H])[2H])cc1
InChIInChI=1S/C29H27NS/c1-18(2)16-21-14-15-30-27(17-21)26-7-5-6-24-25-13-12-23(20(4)28(25)31-29(24)26)22-10-8-19(3)9-11-22/h5-15,17-18H,16H2,1-4H3/i3D3,4D3,16D2
InChIKeyVNWKHCXYSDVNJK-ZLXRKJNVSA-N
MW429.66 g/mol
LogP8.60
Rot. Bonds6

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

4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine (PubChem CID 166574090) has the molecular formula C29H27NS and a molecular weight of 429.66 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine
PubChem CID166574090
Molecular FormulaC29H27NS
Molecular Weight429.66 g/mol
Exact Mass429.24
IUPAC Name4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(sc4c(-c5cc(C([2H])([2H])C(C)C)ccn5)cccc43)c2C([2H])([2H])[2H])cc1
InChIInChI=1S/C29H27NS/c1-18(2)16-21-14-15-30-27(17-21)26-7-5-6-24-25-13-12-23(20(4)28(25)31-29(24)26)22-10-8-19(3)9-11-22/h5-15,17-18H,16H2,1-4H3/i3D3,4D3,16D2
InChIKeyVNWKHCXYSDVNJK-ZLXRKJNVSA-N
XLogP8.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,1-dideuterio-2-methylpropyl)-2-(9,10-diphenylphenanthren-2-yl)pyridine
CID 164792178
4-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
2-[7-(trideuteriomethyl)dibenzothiophen-4-yl]pyridine
CID 155612463
[4-(1,1-dideuterio-2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-propan-2-yl-2-[6-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]pyridine
CID 166578819
trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]dibenzothiophen-4-yl]silane
CID 155608293
4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170907
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
2-(6,9-diphenyldibenzothiophen-4-yl)-4-methylpyridine
CID 166577291
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806
2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]-4-propan-2-ylpyridine
CID 166576213
4-(2,2-dimethylpropyl)-2-(8-phenyldibenzothiophen-4-yl)pyridine
CID 166574741

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine?
The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine (CID 166574090) is 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine?
The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc3c(sc4c(-c5cc(C([2H])([2H])C(C)C)ccn5)cccc43)c2C([2H])([2H])[2H])cc1.
What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine?
The InChIKey is VNWKHCXYSDVNJK-ZLXRKJNVSA-N. The full InChI is InChI=1S/C29H27NS/c1-18(2)16-21-14-15-30-27(17-21)26-7-5-6-24-25-13-12-23(20(4)28(25)31-29(24)26)22-10-8-19(3)9-11-22/h5-15,17-18H,16H2,1-4H3/i3D3,4D3,16D2.
What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine?
4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine has a molecular weight of 429.66 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2-methylpropyl)-2-[6-(trideuteriomethyl)-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 166574090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).