bis(nonane);tris(oxygen(2-));bis(titanium(4+))

C18H38O3Ti2 — CID 161222745

IUPACbis(nonane);tris(oxygen(2-));bis(titanium(4+))
SMILES[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[O-2].[O-2].[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C9H19.3O.2Ti/c2*1-3-5-7-9-8-6-4-2;;;;;/h2*1,3-9H2,2H3;;;;;/q2*-1;3*-2;2*+4
InChIKeyZETXTUQALDKGNP-UHFFFAOYSA-N
MW398.23 g/mol
LogP6.78
Rot. Bonds12

About bis(nonane);tris(oxygen(2-));bis(titanium(4+))

bis(nonane);tris(oxygen(2-));bis(titanium(4+)) (PubChem CID 161222745) has the molecular formula C18H38O3Ti2 and a molecular weight of 398.23 g/mol. Its IUPAC name is bis(nonane);tris(oxygen(2-));bis(titanium(4+)).

Molecular Properties

Compound Namebis(nonane);tris(oxygen(2-));bis(titanium(4+))
PubChem CID161222745
Molecular FormulaC18H38O3Ti2
Molecular Weight398.23 g/mol
Exact Mass398.18
IUPAC Namebis(nonane);tris(oxygen(2-));bis(titanium(4+))
SMILES[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[O-2].[O-2].[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C9H19.3O.2Ti/c2*1-3-5-7-9-8-6-4-2;;;;;/h2*1,3-9H2,2H3;;;;;/q2*-1;3*-2;2*+4
InChIKeyZETXTUQALDKGNP-UHFFFAOYSA-N
XLogP6.78
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.23
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(nonane);tris(oxygen(2-));bis(titanium(4+))?
The IUPAC name of bis(nonane);tris(oxygen(2-));bis(titanium(4+)) (CID 161222745) is bis(nonane);tris(oxygen(2-));bis(titanium(4+)).
What is the SMILES notation for bis(nonane);tris(oxygen(2-));bis(titanium(4+))?
The canonical SMILES for bis(nonane);tris(oxygen(2-));bis(titanium(4+)) is [CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[O-2].[O-2].[O-2].[Ti+4].[Ti+4].
What is the InChIKey of bis(nonane);tris(oxygen(2-));bis(titanium(4+))?
The InChIKey is ZETXTUQALDKGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19.3O.2Ti/c2*1-3-5-7-9-8-6-4-2;;;;;/h2*1,3-9H2,2H3;;;;;/q2*-1;3*-2;2*+4.
What are the key properties of bis(nonane);tris(oxygen(2-));bis(titanium(4+))?
bis(nonane);tris(oxygen(2-));bis(titanium(4+)) has a molecular weight of 398.23 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nonane);tris(oxygen(2-));bis(titanium(4+)) is sourced from PubChem (CID 161222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).