acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)

C41H68HfN2O4 — CID 139160235

IUPACacetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
SMILESCC#N.CC(C)[O-].CC(C)[O-].CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Hf+4]
InChIInChI=1S/C33H53NO2.2C3H7O.C2H3N.Hf/c1-14-15-34(20-22-16-24(30(2,3)4)18-26(28(22)35)32(8,9)10)21-23-17-25(31(5,6)7)19-27(29(23)36)33(11,12)13;2*1-3(2)4;1-2-3;/h16-19,35-36H,14-15,20-21H2,1-13H3;2*3H,1-2H3;1H3;/q;2*-1;;+4/p-2
InChIKeyOLQOMMABMCPGQF-UHFFFAOYSA-L
MW831.49 g/mol
LogP7.47
Rot. Bonds6

About acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)

acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) (PubChem CID 139160235) has the molecular formula C41H68HfN2O4 and a molecular weight of 831.49 g/mol. Its IUPAC name is acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate).

Molecular Properties

Compound Nameacetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
PubChem CID139160235
Molecular FormulaC41H68HfN2O4
Molecular Weight831.49 g/mol
Exact Mass832.46
IUPAC Nameacetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
SMILESCC#N.CC(C)[O-].CC(C)[O-].CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Hf+4]
InChIInChI=1S/C33H53NO2.2C3H7O.C2H3N.Hf/c1-14-15-34(20-22-16-24(30(2,3)4)18-26(28(22)35)32(8,9)10)21-23-17-25(31(5,6)7)19-27(29(23)36)33(11,12)13;2*1-3(2)4;1-2-3;/h16-19,35-36H,14-15,20-21H2,1-13H3;2*3H,1-2H3;1H3;/q;2*-1;;+4/p-2
InChIKeyOLQOMMABMCPGQF-UHFFFAOYSA-L
XLogP7.47
TPSA119.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139165163
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate;bis(propan-2-olate);titanium(4+)
CID 139133900
lithium 2-[[bis(2-methoxyethyl)amino]methyl]-4,6-ditert-butylphenolate
CID 139160043
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2,2-dimethylpropan-1-olate);bis(titanium(4+))
CID 139137985
2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
CID 139152247
2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))
CID 139137987
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
CID 139167104
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;tetrakis(oxygen(2-));bis(pyridine);uranium
CID 139180969
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)
CID 139126212
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);toluene;bis(ytterbium(2+))
CID 139149286

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)?
The IUPAC name of acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) (CID 139160235) is acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate).
What is the SMILES notation for acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)?
The canonical SMILES for acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) is CC#N.CC(C)[O-].CC(C)[O-].CCCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-])Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Hf+4].
What is the InChIKey of acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)?
The InChIKey is OLQOMMABMCPGQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H53NO2.2C3H7O.C2H3N.Hf/c1-14-15-34(20-22-16-24(30(2,3)4)18-26(28(22)35)32(8,9)10)21-23-17-25(31(5,6)7)19-27(29(23)36)33(11,12)13;2*1-3(2)4;1-2-3;/h16-19,35-36H,14-15,20-21H2,1-13H3;2*3H,1-2H3;1H3;/q;2*-1;;+4/p-2.
What are the key properties of acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)?
acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) has a molecular weight of 831.49 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) is sourced from PubChem (CID 139160235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).