bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium

C44H74Cl2N2O2Zr — CID 177212002

IUPACbis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium
SMILESCCCCCCCCc1cc(/C=N/C(C)C)c(O)c(C(C)(C)C)c1.CCCCCCCCc1cc(/C=N/C(C)C)c(O)c(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/2C22H37NO.2ClH.Zr/c2*1-7-8-9-10-11-12-13-18-14-19(16-23-17(2)3)21(24)20(15-18)22(4,5)6;;;/h2*14-17,24H,7-13H2,1-6H3;2*1H;/q;;;;+2/p-2/b2*23-16+;;;
InChIKeyKGQTYTGYGSNCRR-OFKWATFSSA-L
MW825.22 g/mol
LogP14.22
Rot. Bonds18

About bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium

bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium (PubChem CID 177212002) has the molecular formula C44H74Cl2N2O2Zr and a molecular weight of 825.22 g/mol. Its IUPAC name is bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium.

Molecular Properties

Compound Namebis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium
PubChem CID177212002
Molecular FormulaC44H74Cl2N2O2Zr
Molecular Weight825.22 g/mol
Exact Mass822.42
IUPAC Namebis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium
SMILESCCCCCCCCc1cc(/C=N/C(C)C)c(O)c(C(C)(C)C)c1.CCCCCCCCc1cc(/C=N/C(C)C)c(O)c(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/2C22H37NO.2ClH.Zr/c2*1-7-8-9-10-11-12-13-18-14-19(16-23-17(2)3)21(24)20(15-18)22(4,5)6;;;/h2*14-17,24H,7-13H2,1-6H3;2*1H;/q;;;;+2/p-2/b2*23-16+;;;
InChIKeyKGQTYTGYGSNCRR-OFKWATFSSA-L
XLogP14.22
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.22
LogP ≤ 514.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-butyl-2-tert-butyl-6-[3-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 137167260
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-propylphenyl)methylideneamino]methyliminomethyl]-4-propylphenol
CID 137103949
4-butyl-2-tert-butyl-6-[[2-[(5-butyl-3-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclopentyl]iminomethyl]phenol
CID 137079191
2-tert-butyl-6-[2-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]ethyliminomethyl]-4-(3-methylbutyl)phenol
CID 137148529
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
2-tert-butyl-6-[3-[[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]methylideneamino]propyliminomethyl]-4-(2-methylpropyl)phenol
CID 137069343
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
dichloro-(2,6-ditert-butyl-4-nonylphenyl)-hydroxyphosphanium
CID 88697912
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2-tert-butyl-6-[[4-[[3-tert-butyl-2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(3-methylbutyl)phenol
CID 137047771

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium?
The IUPAC name of bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium (CID 177212002) is bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium.
What is the SMILES notation for bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium?
The canonical SMILES for bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium is CCCCCCCCc1cc(/C=N/C(C)C)c(O)c(C(C)(C)C)c1.CCCCCCCCc1cc(/C=N/C(C)C)c(O)c(C(C)(C)C)c1.Cl[Zr]Cl.
What is the InChIKey of bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium?
The InChIKey is KGQTYTGYGSNCRR-OFKWATFSSA-L. The full InChI is InChI=1S/2C22H37NO.2ClH.Zr/c2*1-7-8-9-10-11-12-13-18-14-19(16-23-17(2)3)21(24)20(15-18)22(4,5)6;;;/h2*14-17,24H,7-13H2,1-6H3;2*1H;/q;;;;+2/p-2/b2*23-16+;;;.
What are the key properties of bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium?
bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium has a molecular weight of 825.22 g/mol, XLogP of 14.22, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4-octyl-6-(propan-2-yliminomethyl)phenol);dichlorozirconium is sourced from PubChem (CID 177212002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).