3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine

C17H14BrCl2N — CID 132500605

IUPAC3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine
SMILESCC(C)(C)c1ccc(C#Cc2cc(Br)c(Cl)nc2Cl)cc1
InChIInChI=1S/C17H14BrCl2N/c1-17(2,3)13-8-5-11(6-9-13)4-7-12-10-14(18)16(20)21-15(12)19/h5-6,8-10H,1-3H3
InChIKeyUCLCIWPYWZTLRL-UHFFFAOYSA-N
MW383.12 g/mol
LogP5.85
Rot. Bonds

About 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine

3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine (PubChem CID 132500605) has the molecular formula C17H14BrCl2N and a molecular weight of 383.12 g/mol. Its IUPAC name is 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine.

Molecular Properties

Compound Name3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine
PubChem CID132500605
Molecular FormulaC17H14BrCl2N
Molecular Weight383.12 g/mol
Exact Mass380.97
IUPAC Name3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine
SMILESCC(C)(C)c1ccc(C#Cc2cc(Br)c(Cl)nc2Cl)cc1
InChIInChI=1S/C17H14BrCl2N/c1-17(2,3)13-8-5-11(6-9-13)4-7-12-10-14(18)16(20)21-15(12)19/h5-6,8-10H,1-3H3
InChIKeyUCLCIWPYWZTLRL-UHFFFAOYSA-N
XLogP5.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.12
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[2-(4-tert-butylphenyl)ethynyl]-2-fluorobenzene
CID 56965177
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
1-tert-butyl-4-[2-[4-[(E)-6-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]hex-3-en-1,5-diynyl]phenyl]ethynyl]benzene
CID 101464376
4-[2-(5-tert-butyl-2-chlorothiophen-3-yl)ethynyl]pyridine
CID 167639187
4-[2-(4-tert-butylphenyl)ethynyl]-2-(trichloromethyl)quinazoline
CID 102450097
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
CID 132820951
4-(4-tert-butylphenyl)-6-chloro-2-methylpyrimidine
CID 22135532
2-amino-4-[2-(4-tert-butylphenyl)ethynyl]phenol
CID 70534569
[3,5-bis[2-(4-tert-butylphenyl)ethynyl]phenyl]boronic acid
CID 86087482
4-[(E)-2-[2,5-bis[2-(4-tert-butylphenyl)ethynyl]-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]ethenyl]phenol
CID 102319621
4-[2-(4-tert-butylphenyl)ethynyl]-3-methylsulfinylpyridine
CID 90239019

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine?
The IUPAC name of 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine (CID 132500605) is 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine.
What is the SMILES notation for 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine?
The canonical SMILES for 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine is CC(C)(C)c1ccc(C#Cc2cc(Br)c(Cl)nc2Cl)cc1.
What is the InChIKey of 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine?
The InChIKey is UCLCIWPYWZTLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2N/c1-17(2,3)13-8-5-11(6-9-13)4-7-12-10-14(18)16(20)21-15(12)19/h5-6,8-10H,1-3H3.
What are the key properties of 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine?
3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine has a molecular weight of 383.12 g/mol, XLogP of 5.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(4-tert-butylphenyl)ethynyl]-2,6-dichloropyridine is sourced from PubChem (CID 132500605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).