CID 87775590

C38H38F6O2SiZr-4 — CID 87775590

IUPAC—
SMILESCCc1cc2ccccc2[cH-]1.CCc1cc2ccccc2[cH-]1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C11H11.2C7H5F3O.2CH3.Si.Zr/c2*1-2-9-7-10-5-3-4-6-11(10)8-9;2*8-7(9,10)5-1-3-6(11)4-2-5;;;;/h2*3-8H,2H2,1H3;2*1-4,11H;2*1H3;;/q2*-1;;;2*-1;;
InChIKeyOKBAJVMWCKOLHJ-UHFFFAOYSA-N
MW760.02 g/mol
LogP11.58
Rot. Bonds2

About CID 87775590

CID 87775590 (PubChem CID 87775590) has the molecular formula C38H38F6O2SiZr-4 and a molecular weight of 760.02 g/mol.

Molecular Properties

Compound NameCID 87775590
PubChem CID87775590
Molecular FormulaC38H38F6O2SiZr-4
Molecular Weight760.02 g/mol
Exact Mass758.16
IUPAC Name—
SMILESCCc1cc2ccccc2[cH-]1.CCc1cc2ccccc2[cH-]1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C11H11.2C7H5F3O.2CH3.Si.Zr/c2*1-2-9-7-10-5-3-4-6-11(10)8-9;2*8-7(9,10)5-1-3-6(11)4-2-5;;;;/h2*3-8H,2H2,1H3;2*1-4,11H;2*1H3;;/q2*-1;;;2*-1;;
InChIKeyOKBAJVMWCKOLHJ-UHFFFAOYSA-N
XLogP11.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.02
LogP ≤ 511.58
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 87775590?
The IUPAC name of CID 87775590 (CID 87775590) is not available.
What is the SMILES notation for CID 87775590?
The canonical SMILES for CID 87775590 is CCc1cc2ccccc2[cH-]1.CCc1cc2ccccc2[cH-]1.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87775590?
The InChIKey is OKBAJVMWCKOLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11.2C7H5F3O.2CH3.Si.Zr/c2*1-2-9-7-10-5-3-4-6-11(10)8-9;2*8-7(9,10)5-1-3-6(11)4-2-5;;;;/h2*3-8H,2H2,1H3;2*1-4,11H;2*1H3;;/q2*-1;;;2*-1;;.
What are the key properties of CID 87775590?
CID 87775590 has a molecular weight of 760.02 g/mol, XLogP of 11.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87775590 is sourced from PubChem (CID 87775590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).