CID 87776097

C28H28F2O2SiZr-4 — CID 87776097

IUPAC—
SMILESOc1ccc(F)cc1.Oc1ccc(F)cc1.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C6H5FO.C5H5.2CH3.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;;;;/h1-7H;2*1-4,8H;1-3H,4H2;2*1H3;;/q-1;;;3*-1;;
InChIKeyUTKWFXOIBVTALE-UHFFFAOYSA-N
MW553.84 g/mol
LogP7.44
Rot. Bonds

About CID 87776097

CID 87776097 (PubChem CID 87776097) has the molecular formula C28H28F2O2SiZr-4 and a molecular weight of 553.84 g/mol.

Molecular Properties

Compound NameCID 87776097
PubChem CID87776097
Molecular FormulaC28H28F2O2SiZr-4
Molecular Weight553.84 g/mol
Exact Mass552.09
IUPAC Name—
SMILESOc1ccc(F)cc1.Oc1ccc(F)cc1.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C6H5FO.C5H5.2CH3.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;;;;/h1-7H;2*1-4,8H;1-3H,4H2;2*1H3;;/q-1;;;3*-1;;
InChIKeyUTKWFXOIBVTALE-UHFFFAOYSA-N
XLogP7.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 87776097?
The IUPAC name of CID 87776097 (CID 87776097) is not available.
What is the SMILES notation for CID 87776097?
The canonical SMILES for CID 87776097 is Oc1ccc(F)cc1.Oc1ccc(F)cc1.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87776097?
The InChIKey is UTKWFXOIBVTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.2C6H5FO.C5H5.2CH3.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;;;;/h1-7H;2*1-4,8H;1-3H,4H2;2*1H3;;/q-1;;;3*-1;;.
What are the key properties of CID 87776097?
CID 87776097 has a molecular weight of 553.84 g/mol, XLogP of 7.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87776097 is sourced from PubChem (CID 87776097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).