bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

C32H38N2O4Ti — CID 139128839

IUPACbis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C10H14O.2C6H6NO.Ti/c2*1-10(2,3)8-6-4-5-7-9(8)11;2*8-5-6-3-1-2-4-7-6;/h2*4-7,11H,1-3H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyNCOXPOSCBWJVOV-UHFFFAOYSA-L
MW562.53 g/mol
LogP4.00
Rot. Bonds2

About bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139128839) has the molecular formula C32H38N2O4Ti and a molecular weight of 562.53 g/mol. Its IUPAC name is bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139128839
Molecular FormulaC32H38N2O4Ti
Molecular Weight562.53 g/mol
Exact Mass562.23
IUPAC Namebis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C10H14O.2C6H6NO.Ti/c2*1-10(2,3)8-6-4-5-7-9(8)11;2*8-5-6-3-1-2-4-7-6;/h2*4-7,11H,1-3H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyNCOXPOSCBWJVOV-UHFFFAOYSA-L
XLogP4.00
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Beryllium;2-pyridin-2-ylphenolate
CID 100943966
Diisopropoxybis(chinoline-8-olato)titanium(IV)
CID 24202322
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
CID 139151492
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(propan-2-olate);zirconium(4+)
CID 139039285
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139039286
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;3,5-ditert-butylbenzene-1,2-diolate;nickel(2+)
CID 139047677
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
bis(4-Adamantylphenoxy)-bis(2-pyridylmethoxy)-titanium
CID 139063996
Di-mu-ethoxy-bis[diethoxy(8-quinolinato)titanium(IV)]
CID 139066411

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139128839) is bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is CC(C)(C)c1ccccc1[O-].CC(C)(C)c1ccccc1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is NCOXPOSCBWJVOV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O.2C6H6NO.Ti/c2*1-10(2,3)8-6-4-5-7-9(8)11;2*8-5-6-3-1-2-4-7-6;/h2*4-7,11H,1-3H3;2*1-4H,5H2;/q;;2*-1;+4/p-2.
What are the key properties of bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 562.53 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139128839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).