CID 87775568

C30H28F6O2SiZr-4 — CID 87775568

IUPAC—
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H5F3O.C5H5.2CH3.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;;;;/h1-7H;2*1-4,11H;1-3H,4H2;2*1H3;;/q-1;;;3*-1;;
InChIKeyFYNGELLXBKHHIK-UHFFFAOYSA-N
MW653.85 g/mol
LogP9.20
Rot. Bonds

About CID 87775568

CID 87775568 (PubChem CID 87775568) has the molecular formula C30H28F6O2SiZr-4 and a molecular weight of 653.85 g/mol.

Molecular Properties

Compound NameCID 87775568
PubChem CID87775568
Molecular FormulaC30H28F6O2SiZr-4
Molecular Weight653.85 g/mol
Exact Mass652.08
IUPAC Name—
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H5F3O.C5H5.2CH3.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;;;;/h1-7H;2*1-4,11H;1-3H,4H2;2*1H3;;/q-1;;;3*-1;;
InChIKeyFYNGELLXBKHHIK-UHFFFAOYSA-N
XLogP9.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 59.20
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'}

Analyze CID 87775568 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87775568?
The IUPAC name of CID 87775568 (CID 87775568) is not available.
What is the SMILES notation for CID 87775568?
The canonical SMILES for CID 87775568 is Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[C-]1=CC=CC1.[CH3-].[CH3-].[Si]=[Zr].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87775568?
The InChIKey is FYNGELLXBKHHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.2C7H5F3O.C5H5.2CH3.Si.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;1-2-4-5-3-1;;;;/h1-7H;2*1-4,11H;1-3H,4H2;2*1H3;;/q-1;;;3*-1;;.
What are the key properties of CID 87775568?
CID 87775568 has a molecular weight of 653.85 g/mol, XLogP of 9.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87775568 is sourced from PubChem (CID 87775568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).