bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

C36H46N2O4Ti — CID 139128841

IUPACbis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C12H18O.2C6H6NO.Ti/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*8-5-6-3-1-2-4-7-6;/h2*5-9,13H,1-4H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyYMPVKVWFHSVSRN-UHFFFAOYSA-L
MW618.64 g/mol
LogP5.90
Rot. Bonds6

About bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139128841) has the molecular formula C36H46N2O4Ti and a molecular weight of 618.64 g/mol. Its IUPAC name is bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139128841
Molecular FormulaC36H46N2O4Ti
Molecular Weight618.64 g/mol
Exact Mass618.29
IUPAC Namebis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C12H18O.2C6H6NO.Ti/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*8-5-6-3-1-2-4-7-6;/h2*5-9,13H,1-4H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyYMPVKVWFHSVSRN-UHFFFAOYSA-L
XLogP5.90
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
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
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
(7) Ti(OPy)2(DPE)2
CID 139128837
(10) Ti(OPy)2(oPP)2
CID 139128838

Frequently Asked Questions

What is the IUPAC name of bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139128841) is bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is YMPVKVWFHSVSRN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H18O.2C6H6NO.Ti/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;2*8-5-6-3-1-2-4-7-6;/h2*5-9,13H,1-4H3;2*1-4H,5H2;/q;;2*-1;+4/p-2.
What are the key properties of bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 618.64 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-di(propan-2-yl)phenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139128841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).