2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)

C39H61N4O2Ta — CID 139126744

IUPAC2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.C[N-]C.C[N-]C.C[N-]C.[Ta+5]
InChIInChI=1S/C33H45NO2.3C2H6N.Ta/c1-30(2,3)20-16-22(28(35)24(18-20)32(7,8)9)26-14-13-15-27(34-26)23-17-21(31(4,5)6)19-25(29(23)36)33(10,11)12;3*1-3-2;/h13-19,35-36H,1-12H3;3*1-2H3;/q;3*-1;+5/p-2
InChIKeyFNTBFVGKOPWPHQ-UHFFFAOYSA-L
MW798.89 g/mol
LogP9.61
Rot. Bonds2

About 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)

2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+) (PubChem CID 139126744) has the molecular formula C39H61N4O2Ta and a molecular weight of 798.89 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)
PubChem CID139126744
Molecular FormulaC39H61N4O2Ta
Molecular Weight798.89 g/mol
Exact Mass798.43
IUPAC Name2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.C[N-]C.C[N-]C.C[N-]C.[Ta+5]
InChIInChI=1S/C33H45NO2.3C2H6N.Ta/c1-30(2,3)20-16-22(28(35)24(18-20)32(7,8)9)26-14-13-15-27(34-26)23-17-21(31(4,5)6)19-25(29(23)36)33(10,11)12;3*1-3-2;/h13-19,35-36H,1-12H3;3*1-2H3;/q;3*-1;+5/p-2
InChIKeyFNTBFVGKOPWPHQ-UHFFFAOYSA-L
XLogP9.61
TPSA101.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)?
The IUPAC name of 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+) (CID 139126744) is 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+).
What is the SMILES notation for 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)?
The canonical SMILES for 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+) is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])n2)c([O-])c(C(C)(C)C)c1.C[N-]C.C[N-]C.C[N-]C.[Ta+5].
What is the InChIKey of 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)?
The InChIKey is FNTBFVGKOPWPHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H45NO2.3C2H6N.Ta/c1-30(2,3)20-16-22(28(35)24(18-20)32(7,8)9)26-14-13-15-27(34-26)23-17-21(31(4,5)6)19-25(29(23)36)33(10,11)12;3*1-3-2;/h13-19,35-36H,1-12H3;3*1-2H3;/q;3*-1;+5/p-2.
What are the key properties of 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+)?
2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+) has a molecular weight of 798.89 g/mol, XLogP of 9.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;tris(dimethylazanide);tantalum(5+) is sourced from PubChem (CID 139126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).