bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

C30H34N2O4Ti — CID 139128838

IUPACbis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C9H12O.2C6H6NO.Ti/c2*1-7(2)8-5-3-4-6-9(8)10;2*8-5-6-3-1-2-4-7-6;/h2*3-7,10H,1-2H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyUHDTZNTZHYLAPP-UHFFFAOYSA-L
MW534.48 g/mol
LogP3.65
Rot. Bonds4

About bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)

bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139128838) has the molecular formula C30H34N2O4Ti and a molecular weight of 534.48 g/mol. Its IUPAC name is bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139128838
Molecular FormulaC30H34N2O4Ti
Molecular Weight534.48 g/mol
Exact Mass534.20
IUPAC Namebis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C9H12O.2C6H6NO.Ti/c2*1-7(2)8-5-3-4-6-9(8)10;2*8-5-6-3-1-2-4-7-6;/h2*3-7,10H,1-2H3;2*1-4H,5H2;/q;;2*-1;+4/p-2
InChIKeyUHDTZNTZHYLAPP-UHFFFAOYSA-L
XLogP3.65
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride
CID 139157089
tetrakis(cobalt(3+));methanol;tetrakis(pyridin-2-ylmethanol);tetrakis(pyridin-2-ylmethanolate);octabromide;tetrahydrate
CID 139078746
(2S)-1-pyridin-2-ylpropan-2-amine
CID 42037572
2-[2,6-di(propan-2-yl)phenyl]pyridine
CID 141394538
2-N,4-N-bis[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)pentane-2,4-diimine
CID 59434234
2-iodo-3-propan-2-ylpyridine
CID 23436890
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
N-(2-propan-2-ylphenyl)-N-pyridin-2-ylpyridin-2-amine
CID 58611778
2-(2-propan-2-ylphenyl)pyridine
CID 55253137
N'-[2-[2,6-di(propan-2-yl)anilino]ethyl]-N-[2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;technetium;dichloride
CID 18441374
3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
CID 23737954
N'-[2-[2,6-di(propan-2-yl)anilino]ethyl]-N-[2,6-di(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;silver;dichloride
CID 18441373

Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139128838) is bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is CC(C)c1ccccc1[O-].CC(C)c1ccccc1[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is UHDTZNTZHYLAPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12O.2C6H6NO.Ti/c2*1-7(2)8-5-3-4-6-9(8)10;2*8-5-6-3-1-2-4-7-6;/h2*3-7,10H,1-2H3;2*1-4H,5H2;/q;;2*-1;+4/p-2.
What are the key properties of bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 534.48 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-ylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139128838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).