2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol

C18H23ClN4O — CID 135568855

IUPAC2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(Cl)nn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H23ClN4O/c1-17(2,3)12-9-11(10-13(16(12)24)18(4,5)6)20-22-15-8-7-14(19)21-23-15/h7-10,24H,1-6H3/b22-20+
InChIKeyLMFRFEFBKAMMSC-LSDHQDQOSA-N
MW346.86 g/mol
LogP5.85
Rot. Bonds2

About 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol

2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol (PubChem CID 135568855) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol
PubChem CID135568855
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(Cl)nn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H23ClN4O/c1-17(2,3)12-9-11(10-13(16(12)24)18(4,5)6)20-22-15-8-7-14(19)21-23-15/h7-10,24H,1-6H3/b22-20+
InChIKeyLMFRFEFBKAMMSC-LSDHQDQOSA-N
XLogP5.85
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol (CID 135568855) is 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol is CC(C)(C)c1cc(/N=N/c2ccc(Cl)nn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol?
The InChIKey is LMFRFEFBKAMMSC-LSDHQDQOSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-17(2,3)12-9-11(10-13(16(12)24)18(4,5)6)20-22-15-8-7-14(19)21-23-15/h7-10,24H,1-6H3/b22-20+.
What are the key properties of 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol?
2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol has a molecular weight of 346.86 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(6-chloropyridazin-3-yl)diazenyl]phenol is sourced from PubChem (CID 135568855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).