tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)

C46H80N2O2Zr — CID 134888414

IUPACtert-butyl(6-tert-butyliminodecan-5-yl)azanide;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)[C-](CCCC)[N-]C(C)(C)C.[Zr+2]
InChIInChI=1S/C18H36N2.2C14H22O.Zr/c1-9-11-13-15(19-17(3,4)5)16(14-12-10-2)20-18(6,7)8;2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h9-14H2,1-8H3;2*7-9,15H,1-6H3;/q-2;;;+2/b19-15+;;;
InChIKeyMYRCAHPOHSUGTP-OSPSBOFQSA-N
MW784.38 g/mol
LogP14.28
Rot. Bonds8

About tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)

tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+) (PubChem CID 134888414) has the molecular formula C46H80N2O2Zr and a molecular weight of 784.38 g/mol. Its IUPAC name is tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+).

Molecular Properties

Compound Nametert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)
PubChem CID134888414
Molecular FormulaC46H80N2O2Zr
Molecular Weight784.38 g/mol
Exact Mass782.53
IUPAC Nametert-butyl(6-tert-butyliminodecan-5-yl)azanide;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)[C-](CCCC)[N-]C(C)(C)C.[Zr+2]
InChIInChI=1S/C18H36N2.2C14H22O.Zr/c1-9-11-13-15(19-17(3,4)5)16(14-12-10-2)20-18(6,7)8;2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h9-14H2,1-8H3;2*7-9,15H,1-6H3;/q-2;;;+2/b19-15+;;;
InChIKeyMYRCAHPOHSUGTP-OSPSBOFQSA-N
XLogP14.28
TPSA66.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.38
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)?
The IUPAC name of tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+) (CID 134888414) is tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+).
What is the SMILES notation for tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)?
The canonical SMILES for tert-butyl(6-tert-butyliminodecan-5-yl)azanide;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)[C-](CCCC)[N-]C(C)(C)C.[Zr+2].
What is the InChIKey of tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)?
The InChIKey is MYRCAHPOHSUGTP-OSPSBOFQSA-N. The full InChI is InChI=1S/C18H36N2.2C14H22O.Zr/c1-9-11-13-15(19-17(3,4)5)16(14-12-10-2)20-18(6,7)8;2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h9-14H2,1-8H3;2*7-9,15H,1-6H3;/q-2;;;+2/b19-15+;;;.
What are the key properties of tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+)?
tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+) has a molecular weight of 784.38 g/mol, XLogP of 14.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(6-tert-butyliminodecan-5-yl)azanide;bis(2,6-ditert-butylphenol);zirconium(2+) is sourced from PubChem (CID 134888414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).