4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine

C28H25NS — CID 166574444

IUPAC4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine
SMILESCCC(CC)c1ccnc(-c2cccc3c2sc2cccc(-c4ccccc4)c23)c1
InChIInChI=1S/C28H25NS/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24/h5-19H,3-4H2,1-2H3
InChIKeyNMWNADOTJDHGLK-UHFFFAOYSA-N
MW407.58 g/mol
LogP8.69
Rot. Bonds5

About 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine

4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine (PubChem CID 166574444) has the molecular formula C28H25NS and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine.

Molecular Properties

Compound Name4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine
PubChem CID166574444
Molecular FormulaC28H25NS
Molecular Weight407.58 g/mol
Exact Mass407.17
IUPAC Name4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine
SMILESCCC(CC)c1ccnc(-c2cccc3c2sc2cccc(-c4ccccc4)c23)c1
InChIInChI=1S/C28H25NS/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24/h5-19H,3-4H2,1-2H3
InChIKeyNMWNADOTJDHGLK-UHFFFAOYSA-N
XLogP8.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578730
4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166574230
2-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166574431
iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577742
4-pentan-3-yl-2-(8-phenyldibenzothiophen-2-yl)pyridine
CID 166574588
2-(9-phenyldibenzothiophen-3-yl)-4-propan-2-ylpyridine
CID 166576650
2-(6,9-diphenyldibenzothiophen-4-yl)-4-methylpyridine
CID 166577291
2-[6-(2-deuteriopropan-2-yl)-1-phenyldibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166573694
4-benzyl-2-dibenzothiophen-4-ylpyridine
CID 162707665
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
4-butan-2-yl-2-naphthalen-1-ylpyridine
CID 91469714
4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
CID 165170846

Frequently Asked Questions

What is the IUPAC name of 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine?
The IUPAC name of 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine (CID 166574444) is 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine.
What is the SMILES notation for 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine?
The canonical SMILES for 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine is CCC(CC)c1ccnc(-c2cccc3c2sc2cccc(-c4ccccc4)c23)c1.
What is the InChIKey of 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine?
The InChIKey is NMWNADOTJDHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NS/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24/h5-19H,3-4H2,1-2H3.
What are the key properties of 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine?
4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine has a molecular weight of 407.58 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine is sourced from PubChem (CID 166574444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).