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

C18H26N2O4Ti — CID 139128834

IUPACbis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C6H6NO.2C3H7O.Ti/c2*8-5-6-3-1-2-4-7-6;2*1-3(2)4;/h2*1-4H,5H2;2*3H,1-2H3;/q4*-1;+4
InChIKeyNARMLDUMLUJMBY-UHFFFAOYSA-N
MW382.28 g/mol
LogP-0.61
Rot. Bonds2

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

bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+) (PubChem CID 139128834) has the molecular formula C18H26N2O4Ti and a molecular weight of 382.28 g/mol. Its IUPAC name is bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+).

Molecular Properties

Compound Namebis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
PubChem CID139128834
Molecular FormulaC18H26N2O4Ti
Molecular Weight382.28 g/mol
Exact Mass382.14
IUPAC Namebis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C6H6NO.2C3H7O.Ti/c2*8-5-6-3-1-2-4-7-6;2*1-3(2)4;/h2*1-4H,5H2;2*3H,1-2H3;/q4*-1;+4
InChIKeyNARMLDUMLUJMBY-UHFFFAOYSA-N
XLogP-0.61
TPSA118.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The IUPAC name of bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+) (CID 139128834) is bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+).
What is the SMILES notation for bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The canonical SMILES for bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+) is CC(C)[O-].CC(C)[O-].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
The InChIKey is NARMLDUMLUJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6NO.2C3H7O.Ti/c2*8-5-6-3-1-2-4-7-6;2*1-3(2)4;/h2*1-4H,5H2;2*3H,1-2H3;/q4*-1;+4.
What are the key properties of bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+)?
bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+) has a molecular weight of 382.28 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-olate);bis(pyridin-2-ylmethanolate);titanium(4+) is sourced from PubChem (CID 139128834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).