3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine

C27H29N — CID 146681888

IUPAC3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine
SMILESC#Cc1c(-c2ccc(C(C)(C)C)cc2)cncc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29N/c1-8-23-24(19-9-13-21(14-10-19)26(2,3)4)17-28-18-25(23)20-11-15-22(16-12-20)27(5,6)7/h1,9-18H,2-7H3
InChIKeyBXDVDBVYDCZQKV-UHFFFAOYSA-N
MW367.54 g/mol
LogP6.99
Rot. Bonds2

About 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine

3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine (PubChem CID 146681888) has the molecular formula C27H29N and a molecular weight of 367.54 g/mol. Its IUPAC name is 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine.

Molecular Properties

Compound Name3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine
PubChem CID146681888
Molecular FormulaC27H29N
Molecular Weight367.54 g/mol
Exact Mass367.23
IUPAC Name3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine
SMILESC#Cc1c(-c2ccc(C(C)(C)C)cc2)cncc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H29N/c1-8-23-24(19-9-13-21(14-10-19)26(2,3)4)17-28-18-25(23)20-11-15-22(16-12-20)27(5,6)7/h1,9-18H,2-7H3
InChIKeyBXDVDBVYDCZQKV-UHFFFAOYSA-N
XLogP6.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenyl)pyridin-3-amine
CID 83167595
4-[48-[3,5-bis(3,5-ditert-butylphenyl)-4-pyridinyl]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaynyl]-3,5-bis(3,5-ditert-butylphenyl)pyridine
CID 146681874
1-tert-butyl-4-ethynylbenzene;ethane
CID 143373231
3-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]pyridine
CID 90764339
5-(4-tert-butylphenyl)pyridin-3-amine
CID 25184245
3-(4-tert-butylphenyl)-5-fluoropyridine
CID 176564936
4-(4-tert-butylphenyl)-5-methyl-1H-pyrazole
CID 139474826
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
5-tert-butyl-2-ethynylpyridine
CID 74788346
[4-(4-tert-butylphenyl)-3-pyridinyl]methanamine
CID 82387749
1-tert-butyl-4-(2-methylbut-3-yn-2-yl)benzene
CID 23055665
5-[7-(4-tert-butylphenyl)furo[3,2-c]pyridin-2-yl]pyridin-3-amine
CID 118090028

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine?
The IUPAC name of 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine (CID 146681888) is 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine.
What is the SMILES notation for 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine?
The canonical SMILES for 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine is C#Cc1c(-c2ccc(C(C)(C)C)cc2)cncc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine?
The InChIKey is BXDVDBVYDCZQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N/c1-8-23-24(19-9-13-21(14-10-19)26(2,3)4)17-28-18-25(23)20-11-15-22(16-12-20)27(5,6)7/h1,9-18H,2-7H3.
What are the key properties of 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine?
3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine has a molecular weight of 367.54 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-tert-butylphenyl)-4-ethynylpyridine is sourced from PubChem (CID 146681888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).