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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).