4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine

C21H19N — CID 139441742

IUPAC4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine
SMILESCC(C)(C)c1cc(-c2cc#ccc2)nc(-c2ccccc2)c1
InChIInChI=1S/C21H19N/c1-21(2,3)18-14-19(16-10-6-4-7-11-16)22-20(15-18)17-12-8-5-9-13-17/h4,6-8,10-15H,1-3H3
InChIKeyLCMOBNWZDNIMCK-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.31
Rot. Bonds2

About 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine

4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine (PubChem CID 139441742) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine.

Molecular Properties

Compound Name4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine
PubChem CID139441742
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine
SMILESCC(C)(C)c1cc(-c2cc#ccc2)nc(-c2ccccc2)c1
InChIInChI=1S/C21H19N/c1-21(2,3)18-14-19(16-10-6-4-7-11-16)22-20(15-18)17-12-8-5-9-13-17/h4,6-8,10-15H,1-3H3
InChIKeyLCMOBNWZDNIMCK-UHFFFAOYSA-N
XLogP5.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine?
The IUPAC name of 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine (CID 139441742) is 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine.
What is the SMILES notation for 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine?
The canonical SMILES for 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine is CC(C)(C)c1cc(-c2cc#ccc2)nc(-c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine?
The InChIKey is LCMOBNWZDNIMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-21(2,3)18-14-19(16-10-6-4-7-11-16)22-20(15-18)17-12-8-5-9-13-17/h4,6-8,10-15H,1-3H3.
What are the key properties of 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine?
4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine has a molecular weight of 285.39 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-cyclohexa-1,5-dien-3-yn-1-yl-6-phenylpyridine is sourced from PubChem (CID 139441742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).