2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine

C23H25ClN2S2 — CID 166704208

IUPAC2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine
SMILESCC(C)(C)c1cccc(-c2ccc(CC(C)(SS)c3cccc(Cl)n3)cc2)n1
InChIInChI=1S/C23H25ClN2S2/c1-22(2,3)19-8-5-7-18(25-19)17-13-11-16(12-14-17)15-23(4,28-27)20-9-6-10-21(24)26-20/h5-14,27H,15H2,1-4H3
InChIKeyYOGXYAURMIWZQS-UHFFFAOYSA-N
MW429.05 g/mol
LogP7.13
Rot. Bonds5

About 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine

2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine (PubChem CID 166704208) has the molecular formula C23H25ClN2S2 and a molecular weight of 429.05 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine.

Molecular Properties

Compound Name2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine
PubChem CID166704208
Molecular FormulaC23H25ClN2S2
Molecular Weight429.05 g/mol
Exact Mass428.11
IUPAC Name2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine
SMILESCC(C)(C)c1cccc(-c2ccc(CC(C)(SS)c3cccc(Cl)n3)cc2)n1
InChIInChI=1S/C23H25ClN2S2/c1-22(2,3)19-8-5-7-18(25-19)17-13-11-16(12-14-17)15-23(4,28-27)20-9-6-10-21(24)26-20/h5-14,27H,15H2,1-4H3
InChIKeyYOGXYAURMIWZQS-UHFFFAOYSA-N
XLogP7.13
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.05
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine?
The IUPAC name of 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine (CID 166704208) is 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine.
What is the SMILES notation for 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine?
The canonical SMILES for 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine is CC(C)(C)c1cccc(-c2ccc(CC(C)(SS)c3cccc(Cl)n3)cc2)n1.
What is the InChIKey of 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine?
The InChIKey is YOGXYAURMIWZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2S2/c1-22(2,3)19-8-5-7-18(25-19)17-13-11-16(12-14-17)15-23(4,28-27)20-9-6-10-21(24)26-20/h5-14,27H,15H2,1-4H3.
What are the key properties of 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine?
2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine has a molecular weight of 429.05 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-[2-(6-chloro-2-pyridinyl)-2-(disulfanyl)propyl]phenyl]pyridine is sourced from PubChem (CID 166704208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).