bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)

C46H80N2O2Zr — CID 134888413

IUPACbis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(C(C)(C)C)c1O.CCCC/[C-]=N/C(C)(C)C.CCCC/[C-]=N\C(C)(C)C.[Zr+2]
InChIInChI=1S/2C14H22O.2C9H18N.Zr/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-5-6-7-8-10-9(2,3)4;/h2*7-9,15H,1-6H3;2*5-7H2,1-4H3;/q;;2*-1;+2
InChIKeyTVHPUXCRXDTIRT-UHFFFAOYSA-N
MW784.38 g/mol
LogP13.82
Rot. Bonds6

About bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)

bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+) (PubChem CID 134888413) has the molecular formula C46H80N2O2Zr and a molecular weight of 784.38 g/mol. Its IUPAC name is bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)
PubChem CID134888413
Molecular FormulaC46H80N2O2Zr
Molecular Weight784.38 g/mol
Exact Mass782.53
IUPAC Namebis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(C(C)(C)C)c1O.CCCC/[C-]=N/C(C)(C)C.CCCC/[C-]=N\C(C)(C)C.[Zr+2]
InChIInChI=1S/2C14H22O.2C9H18N.Zr/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-5-6-7-8-10-9(2,3)4;/h2*7-9,15H,1-6H3;2*5-7H2,1-4H3;/q;;2*-1;+2
InChIKeyTVHPUXCRXDTIRT-UHFFFAOYSA-N
XLogP13.82
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.38
LogP ≤ 513.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[1-(3-tert-butyl-2-hydroxyphenyl)hexyl]phenol
CID 15123945
2,6-ditert-butylphenol;N-ethylethanamine
CID 71675640
2-tert-butyl-6-pentadecylphenol
CID 151192860
tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)
CID 134888414
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate
CID 174634273
bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
CID 134902480
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-bis(2-methylpentan-2-yl)phenol
CID 19809768
2,6-bis(5-propylnonan-5-yl)phenol
CID 174819612

Frequently Asked Questions

What is the IUPAC name of bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)?
The IUPAC name of bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+) (CID 134888413) is bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+).
What is the SMILES notation for bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)?
The canonical SMILES for bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+) is CC(C)(C)c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(C(C)(C)C)c1O.CCCC/[C-]=N/C(C)(C)C.CCCC/[C-]=N\C(C)(C)C.[Zr+2].
What is the InChIKey of bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)?
The InChIKey is TVHPUXCRXDTIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O.2C9H18N.Zr/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-5-6-7-8-10-9(2,3)4;/h2*7-9,15H,1-6H3;2*5-7H2,1-4H3;/q;;2*-1;+2.
What are the key properties of bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+)?
bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+) has a molecular weight of 784.38 g/mol, XLogP of 13.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-tert-butylpentan-1-imine);bis(2,6-ditert-butylphenol);zirconium(2+) is sourced from PubChem (CID 134888413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).