4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine

C25H27NS — CID 165170846

IUPAC4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
SMILES[2H]C([2H])(C)c1cc2sc3c(-c4cc(C([2H])(C)C)ccn4)cccc3c2cc1C(C)C
InChIInChI=1S/C25H27NS/c1-6-17-13-24-22(14-21(17)16(4)5)19-8-7-9-20(25(19)27-24)23-12-18(15(2)3)10-11-26-23/h7-16H,6H2,1-5H3/i6D2,15D
InChIKeyBHJZNTSXPVPCPW-OZUOSOSFSA-N
MW376.58 g/mol
LogP7.93
Rot. Bonds4

About 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine

4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine (PubChem CID 165170846) has the molecular formula C25H27NS and a molecular weight of 376.58 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
PubChem CID165170846
Molecular FormulaC25H27NS
Molecular Weight376.58 g/mol
Exact Mass376.21
IUPAC Name4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
SMILES[2H]C([2H])(C)c1cc2sc3c(-c4cc(C([2H])(C)C)ccn4)cccc3c2cc1C(C)C
InChIInChI=1S/C25H27NS/c1-6-17-13-24-22(14-21(17)16(4)5)19-8-7-9-20(25(19)27-24)23-12-18(15(2)3)10-11-26-23/h7-16H,6H2,1-5H3/i6D2,15D
InChIKeyBHJZNTSXPVPCPW-OZUOSOSFSA-N
XLogP7.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine
CID 165170629
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
4-(2-deuteriopropan-2-yl)-2-(3-fluoronaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165171153
2-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166574431
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[2,1-b][1]benzothiol-6-yl)pyridine
CID 165170793
trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)dibenzothiophen-3-yl]phenyl]germane
CID 164832502
4-(2-deuteriopropan-2-yl)-2-(8-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridine
CID 165170605

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine (CID 165170846) is 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine is [2H]C([2H])(C)c1cc2sc3c(-c4cc(C([2H])(C)C)ccn4)cccc3c2cc1C(C)C.
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine?
The InChIKey is BHJZNTSXPVPCPW-OZUOSOSFSA-N. The full InChI is InChI=1S/C25H27NS/c1-6-17-13-24-22(14-21(17)16(4)5)19-8-7-9-20(25(19)27-24)23-12-18(15(2)3)10-11-26-23/h7-16H,6H2,1-5H3/i6D2,15D.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine?
4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine has a molecular weight of 376.58 g/mol, XLogP of 7.93, 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-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine is sourced from PubChem (CID 165170846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).