2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium

C37H39Cl2NO2SZr — CID 154622897

IUPAC2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium
SMILESCc1cc(-c2ccccc2-c2csc(-c3ccccc3-c3cc(C)cc(C(C)(C)C)c3O)n2)c(O)c(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/C37H39NO2S.2ClH.Zr/c1-22-17-28(33(39)30(19-22)36(3,4)5)24-13-9-11-15-26(24)32-21-41-35(38-32)27-16-12-10-14-25(27)29-18-23(2)20-31(34(29)40)37(6,7)8;;;/h9-21,39-40H,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyTTYQNEKOFLCUGB-UHFFFAOYSA-L
MW723.92 g/mol
LogP11.81
Rot. Bonds4

About 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium

2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium (PubChem CID 154622897) has the molecular formula C37H39Cl2NO2SZr and a molecular weight of 723.92 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium.

Molecular Properties

Compound Name2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium
PubChem CID154622897
Molecular FormulaC37H39Cl2NO2SZr
Molecular Weight723.92 g/mol
Exact Mass721.11
IUPAC Name2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium
SMILESCc1cc(-c2ccccc2-c2csc(-c3ccccc3-c3cc(C)cc(C(C)(C)C)c3O)n2)c(O)c(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/C37H39NO2S.2ClH.Zr/c1-22-17-28(33(39)30(19-22)36(3,4)5)24-13-9-11-15-26(24)32-21-41-35(38-32)27-16-12-10-14-25(27)29-18-23(2)20-31(34(29)40)37(6,7)8;;;/h9-21,39-40H,1-8H3;2*1H;/q;;;+2/p-2
InChIKeyTTYQNEKOFLCUGB-UHFFFAOYSA-L
XLogP11.81
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium?
The IUPAC name of 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium (CID 154622897) is 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium.
What is the SMILES notation for 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium?
The canonical SMILES for 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium is Cc1cc(-c2ccccc2-c2csc(-c3ccccc3-c3cc(C)cc(C(C)(C)C)c3O)n2)c(O)c(C(C)(C)C)c1.Cl[Zr]Cl.
What is the InChIKey of 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium?
The InChIKey is TTYQNEKOFLCUGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H39NO2S.2ClH.Zr/c1-22-17-28(33(39)30(19-22)36(3,4)5)24-13-9-11-15-26(24)32-21-41-35(38-32)27-16-12-10-14-25(27)29-18-23(2)20-31(34(29)40)37(6,7)8;;;/h9-21,39-40H,1-8H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium?
2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium has a molecular weight of 723.92 g/mol, XLogP of 11.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-[2-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)phenyl]-1,3-thiazol-4-yl]phenyl]-4-methylphenol;dichlorozirconium is sourced from PubChem (CID 154622897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).