2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)

C41H70NO4Ta — CID 139136229

IUPAC2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CCCCC.[Ta+5]
InChIInChI=1S/C28H42NO2.C5H12.2C4H9O.Ta/c1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;1-3-5-4-2;2*1-4(2,3)5;/h13-16,30-31H,1-12H3;3-5H2,1-2H3;2*1-3H3;/q-1;;2*-1;+5/p-2
InChIKeyNLQSKXCLHJKGOO-UHFFFAOYSA-L
MW821.96 g/mol
LogP9.85
Rot. Bonds4

About 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)

2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+) (PubChem CID 139136229) has the molecular formula C41H70NO4Ta and a molecular weight of 821.96 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)
PubChem CID139136229
Molecular FormulaC41H70NO4Ta
Molecular Weight821.96 g/mol
Exact Mass821.48
IUPAC Name2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CCCCC.[Ta+5]
InChIInChI=1S/C28H42NO2.C5H12.2C4H9O.Ta/c1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;1-3-5-4-2;2*1-4(2,3)5;/h13-16,30-31H,1-12H3;3-5H2,1-2H3;2*1-3H3;/q-1;;2*-1;+5/p-2
InChIKeyNLQSKXCLHJKGOO-UHFFFAOYSA-L
XLogP9.85
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))
CID 139141575
bis(2-amino-4,6-ditert-butylphenolate);cobalt(2+)
CID 24809192
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium
CID 139133767
(2,4,6-tritert-butylphenyl)phosphinite
CID 101376141
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
propyl-(2,4,6-tritert-butylphenyl)phosphane
CID 16697508
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
2-butyl-4,6-ditert-butylaniline
CID 167227063
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
dizinc;bis(bis(trimethylsilyl)azanide);bis(2,4-ditert-butyl-6-[[(2S)-1-(dimethylamino)-4-methylsulfanylbutan-2-yl]iminomethyl]phenolate);bis(pentane)
CID 139131794

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)?
The IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+) (CID 139136229) is 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+).
What is the SMILES notation for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)?
The canonical SMILES for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+) is CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CCCCC.[Ta+5].
What is the InChIKey of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)?
The InChIKey is NLQSKXCLHJKGOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H42NO2.C5H12.2C4H9O.Ta/c1-25(2,3)17-13-19(27(7,8)9)23(30)21(15-17)29-22-16-18(26(4,5)6)14-20(24(22)31)28(10,11)12;1-3-5-4-2;2*1-4(2,3)5;/h13-16,30-31H,1-12H3;3-5H2,1-2H3;2*1-3H3;/q-1;;2*-1;+5/p-2.
What are the key properties of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)?
2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+) has a molecular weight of 821.96 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+) is sourced from PubChem (CID 139136229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).