bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)

C36H66N2O10Si2Ti — CID 139128849

IUPACbis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)
SMILESCC(C)(C)O[Si]([O-])(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si]([O-])(OC(C)(C)C)OC(C)(C)C.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C12H27O4Si.2C6H6NO.Ti/c2*1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9;2*8-5-6-3-1-2-4-7-6;/h2*1-9H3;2*1-4H,5H2;/q4*-1;+4
InChIKeyPBVSFCOQERFNLM-UHFFFAOYSA-N
MW790.97 g/mol
LogP4.34
Rot. Bonds8

About bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)

bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane) (PubChem CID 139128849) has the molecular formula C36H66N2O10Si2Ti and a molecular weight of 790.97 g/mol. Its IUPAC name is bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane).

Molecular Properties

Compound Namebis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)
PubChem CID139128849
Molecular FormulaC36H66N2O10Si2Ti
Molecular Weight790.97 g/mol
Exact Mass790.37
IUPAC Namebis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)
SMILESCC(C)(C)O[Si]([O-])(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si]([O-])(OC(C)(C)C)OC(C)(C)C.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4]
InChIInChI=1S/2C12H27O4Si.2C6H6NO.Ti/c2*1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9;2*8-5-6-3-1-2-4-7-6;/h2*1-9H3;2*1-4H,5H2;/q4*-1;+4
InChIKeyPBVSFCOQERFNLM-UHFFFAOYSA-N
XLogP4.34
TPSA173.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)?
The IUPAC name of bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane) (CID 139128849) is bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane).
What is the SMILES notation for bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)?
The canonical SMILES for bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane) is CC(C)(C)O[Si]([O-])(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si]([O-])(OC(C)(C)C)OC(C)(C)C.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[Ti+4].
What is the InChIKey of bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)?
The InChIKey is PBVSFCOQERFNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27O4Si.2C6H6NO.Ti/c2*1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9;2*8-5-6-3-1-2-4-7-6;/h2*1-9H3;2*1-4H,5H2;/q4*-1;+4.
What are the key properties of bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane)?
bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane) has a molecular weight of 790.97 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridin-2-ylmethanolate);titanium(4+);bis(tris[(2-methylpropan-2-yl)oxy]-oxidosilane) is sourced from PubChem (CID 139128849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).