4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine

C29H27NS — CID 165170629

IUPAC4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine
SMILES[2H]C(C)(c1ccnc(-c2cccc3c2sc2cc4ccccc4cc23)c1)C1CCCCC1
InChIInChI=1S/C29H27NS/c1-19(20-8-3-2-4-9-20)21-14-15-30-27(17-21)25-13-7-12-24-26-16-22-10-5-6-11-23(22)18-28(26)31-29(24)25/h5-7,10-20H,2-4,8-9H2,1H3/i19D
InChIKeySQARWLVOEKTJSE-YUIGOLOMSA-N
MW422.62 g/mol
LogP8.95
Rot. Bonds3

About 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine

4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine (PubChem CID 165170629) has the molecular formula C29H27NS and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine.

Molecular Properties

Compound Name4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine
PubChem CID165170629
Molecular FormulaC29H27NS
Molecular Weight422.62 g/mol
Exact Mass422.19
IUPAC Name4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine
SMILES[2H]C(C)(c1ccnc(-c2cccc3c2sc2cc4ccccc4cc23)c1)C1CCCCC1
InChIInChI=1S/C29H27NS/c1-19(20-8-3-2-4-9-20)21-14-15-30-27(17-21)25-13-7-12-24-26-16-22-10-5-6-11-23(22)18-28(26)31-29(24)25/h5-7,10-20H,2-4,8-9H2,1H3/i19D
InChIKeySQARWLVOEKTJSE-YUIGOLOMSA-N
XLogP8.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
CID 165170846
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
4-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine
CID 165170635
2-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166574431
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806
4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170907
[1-deuterio-1-[2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]-4-pyridinyl]ethyl]-trimethylgermane
CID 165170727
4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine
CID 165170853
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)dibenzothiophen-3-yl]phenyl]germane
CID 164832502

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine?
The IUPAC name of 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine (CID 165170629) is 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine.
What is the SMILES notation for 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine?
The canonical SMILES for 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine is [2H]C(C)(c1ccnc(-c2cccc3c2sc2cc4ccccc4cc23)c1)C1CCCCC1.
What is the InChIKey of 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine?
The InChIKey is SQARWLVOEKTJSE-YUIGOLOMSA-N. The full InChI is InChI=1S/C29H27NS/c1-19(20-8-3-2-4-9-20)21-14-15-30-27(17-21)25-13-7-12-24-26-16-22-10-5-6-11-23(22)18-28(26)31-29(24)25/h5-7,10-20H,2-4,8-9H2,1H3/i19D.
What are the key properties of 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine?
4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine has a molecular weight of 422.62 g/mol, XLogP of 8.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-1-deuterioethyl)-2-naphtho[2,3-b][1]benzothiol-4-ylpyridine is sourced from PubChem (CID 165170629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).