bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)

C54H62N2O4Zr — CID 139105102

IUPACbis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)
SMILESCc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.Cc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.[Zr+4]
InChIInChI=1S/2C27H33NO2.Zr/c2*1-16-12-18(24(29)20(14-16)26(3,4)5)22-10-9-11-23(28-22)19-13-17(2)15-21(25(19)30)27(6,7)8;/h2*9-15,29-30H,1-8H3;/q;;+4/p-4
InChIKeyRZHGTMNRIKYGJO-UHFFFAOYSA-J
MW894.32 g/mol
LogP11.55
Rot. Bonds4

About bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)

bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+) (PubChem CID 139105102) has the molecular formula C54H62N2O4Zr and a molecular weight of 894.32 g/mol. Its IUPAC name is bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+).

Molecular Properties

Compound Namebis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)
PubChem CID139105102
Molecular FormulaC54H62N2O4Zr
Molecular Weight894.32 g/mol
Exact Mass892.38
IUPAC Namebis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)
SMILESCc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.Cc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.[Zr+4]
InChIInChI=1S/2C27H33NO2.Zr/c2*1-16-12-18(24(29)20(14-16)26(3,4)5)22-10-9-11-23(28-22)19-13-17(2)15-21(25(19)30)27(6,7)8;/h2*9-15,29-30H,1-8H3;/q;;+4/p-4
InChIKeyRZHGTMNRIKYGJO-UHFFFAOYSA-J
XLogP11.55
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.32
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)?
The IUPAC name of bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+) (CID 139105102) is bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+).
What is the SMILES notation for bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)?
The canonical SMILES for bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+) is Cc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.Cc1cc(-c2cccc(-c3cc(C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.[Zr+4].
What is the InChIKey of bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)?
The InChIKey is RZHGTMNRIKYGJO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C27H33NO2.Zr/c2*1-16-12-18(24(29)20(14-16)26(3,4)5)22-10-9-11-23(28-22)19-13-17(2)15-21(25(19)30)27(6,7)8;/h2*9-15,29-30H,1-8H3;/q;;+4/p-4.
What are the key properties of bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+)?
bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+) has a molecular weight of 894.32 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-[6-(3-tert-butyl-5-methyl-2-oxidophenyl)-2-pyridinyl]-4-methylphenolate);zirconium(4+) is sourced from PubChem (CID 139105102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).