CID 140645326

C24H28OSiZr-4 — CID 140645326

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(-c3ccoc3)c[cH-]c2c1
InChIInChI=1S/C13H9O.C9H13.2CH3.Si.Zr/c1-2-4-12-10(3-1)5-6-13(12)11-7-8-14-9-11;1-6-5-7(2)9(4)8(6)3;;;;/h1-9H;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyDJGGUEYEXZALEA-UHFFFAOYSA-N
MW451.80 g/mol
LogP7.06
Rot. Bonds1

About CID 140645326

CID 140645326 (PubChem CID 140645326) has the molecular formula C24H28OSiZr-4 and a molecular weight of 451.80 g/mol.

Molecular Properties

Compound NameCID 140645326
PubChem CID140645326
Molecular FormulaC24H28OSiZr-4
Molecular Weight451.80 g/mol
Exact Mass450.10
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(-c3ccoc3)c[cH-]c2c1
InChIInChI=1S/C13H9O.C9H13.2CH3.Si.Zr/c1-2-4-12-10(3-1)5-6-13(12)11-7-8-14-9-11;1-6-5-7(2)9(4)8(6)3;;;;/h1-9H;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyDJGGUEYEXZALEA-UHFFFAOYSA-N
XLogP7.06
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140645326?
The IUPAC name of CID 140645326 (CID 140645326) is not available.
What is the SMILES notation for CID 140645326?
The canonical SMILES for CID 140645326 is CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(-c3ccoc3)c[cH-]c2c1.
What is the InChIKey of CID 140645326?
The InChIKey is DJGGUEYEXZALEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9O.C9H13.2CH3.Si.Zr/c1-2-4-12-10(3-1)5-6-13(12)11-7-8-14-9-11;1-6-5-7(2)9(4)8(6)3;;;;/h1-9H;6H,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645326?
CID 140645326 has a molecular weight of 451.80 g/mol, XLogP of 7.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645326 is sourced from PubChem (CID 140645326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).