bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))

C18H16Nb2O17Ti5 — CID 173240075

IUPACbis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))
SMILESC1=COc2ccccc2C1.C1=COc2ccccc2C1.O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].[Nb+5].[Nb+5]
InChIInChI=1S/2C9H8O.2Nb.15O.5Ti/c2*1-2-6-9-8(4-1)5-3-7-10-9;;;;;;;;;;;;;;;;;;;;;;/h2*1-4,6-7H,5H2;;;;;;;;;;;;;;;;;;;;;;/q;;2*+5;;;;;;10*-1;;;;;
InChIKeyZTVJWRYVYLIHQE-UHFFFAOYSA-N
MW929.46 g/mol
LogP-8.23
Rot. Bonds

About bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))

bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)) (PubChem CID 173240075) has the molecular formula C18H16Nb2O17Ti5 and a molecular weight of 929.46 g/mol. Its IUPAC name is bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)).

Molecular Properties

Compound Namebis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))
PubChem CID173240075
Molecular FormulaC18H16Nb2O17Ti5
Molecular Weight929.46 g/mol
Exact Mass929.59
IUPAC Namebis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))
SMILESC1=COc2ccccc2C1.C1=COc2ccccc2C1.O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].[Nb+5].[Nb+5]
InChIInChI=1S/2C9H8O.2Nb.15O.5Ti/c2*1-2-6-9-8(4-1)5-3-7-10-9;;;;;;;;;;;;;;;;;;;;;;/h2*1-4,6-7H,5H2;;;;;;;;;;;;;;;;;;;;;;/q;;2*+5;;;;;;10*-1;;;;;
InChIKeyZTVJWRYVYLIHQE-UHFFFAOYSA-N
XLogP-8.23
TPSA334.41 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.46
LogP ≤ 5-8.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))?
The IUPAC name of bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)) (CID 173240075) is bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)).
What is the SMILES notation for bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))?
The canonical SMILES for bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)) is C1=COc2ccccc2C1.C1=COc2ccccc2C1.O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].O=[Ti]([O-])[O-].[Nb+5].[Nb+5].
What is the InChIKey of bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))?
The InChIKey is ZTVJWRYVYLIHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O.2Nb.15O.5Ti/c2*1-2-6-9-8(4-1)5-3-7-10-9;;;;;;;;;;;;;;;;;;;;;;/h2*1-4,6-7H,5H2;;;;;;;;;;;;;;;;;;;;;;/q;;2*+5;;;;;;10*-1;;;;;.
What are the key properties of bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+))?
bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)) has a molecular weight of 929.46 g/mol, XLogP of -8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4H-chromene);pentakis(dioxido(oxo)titanium);bis(niobium(5+)) is sourced from PubChem (CID 173240075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).