4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine

C28H25NS — CID 166574230

IUPAC4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine
SMILESCC(C)C(C)c1ccnc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)c1
InChIInChI=1S/C28H25NS/c1-18(2)19(3)21-15-16-29-25(17-21)23-14-13-22(20-9-5-4-6-10-20)27-24-11-7-8-12-26(24)30-28(23)27/h4-19H,1-3H3
InChIKeyGBKZQTKTOPYKEA-UHFFFAOYSA-N
MW407.58 g/mol
LogP8.54
Rot. Bonds4

About 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine

4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine (PubChem CID 166574230) has the molecular formula C28H25NS and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine.

Molecular Properties

Compound Name4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine
PubChem CID166574230
Molecular FormulaC28H25NS
Molecular Weight407.58 g/mol
Exact Mass407.17
IUPAC Name4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine
SMILESCC(C)C(C)c1ccnc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)c1
InChIInChI=1S/C28H25NS/c1-18(2)19(3)21-15-16-29-25(17-21)23-14-13-22(20-9-5-4-6-10-20)27-24-11-7-8-12-26(24)30-28(23)27/h4-19H,1-3H3
InChIKeyGBKZQTKTOPYKEA-UHFFFAOYSA-N
XLogP8.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine
CID 166574444
2-[6-(2-deuteriopropan-2-yl)-1-phenyldibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166573694
1,4-diphenyldibenzothiophene
CID 145331773
2-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166574431
2-(6,9-diphenyldibenzothiophen-4-yl)-4-methylpyridine
CID 166577291
2-(9-phenyldibenzothiophen-3-yl)-4-propan-2-ylpyridine
CID 166576650
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166573430
2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine
CID 169291815
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[2,1-b][1]benzothiol-6-yl)pyridine
CID 165170793
4-(3-methylphenyl)-1-phenyldibenzothiophene
CID 129266942
4-(2-deuteriopropan-2-yl)-2-(1-phenyldibenzofuran-4-yl)pyridine
CID 166575304
8-[4-(3-methylbutan-2-yl)-2-pyridinyl]-3-phenyl-[1]benzofuro[2,3-b]pyridine
CID 155611435

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine?
The IUPAC name of 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine (CID 166574230) is 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine.
What is the SMILES notation for 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine?
The canonical SMILES for 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine is CC(C)C(C)c1ccnc(-c2ccc(-c3ccccc3)c3c2sc2ccccc23)c1.
What is the InChIKey of 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine?
The InChIKey is GBKZQTKTOPYKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NS/c1-18(2)19(3)21-15-16-29-25(17-21)23-14-13-22(20-9-5-4-6-10-20)27-24-11-7-8-12-26(24)30-28(23)27/h4-19H,1-3H3.
What are the key properties of 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine?
4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine has a molecular weight of 407.58 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-yl)-2-(1-phenyldibenzothiophen-4-yl)pyridine is sourced from PubChem (CID 166574230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).