CID 87775575

C44H34F6O2SiZr-4 — CID 87775575

IUPAC—
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C7H5F3O.2C6H5.Si.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;2*1-2-4-6-5-3-1;;/h2*1-7H;2*1-4,11H;2*1-5H;;/q2*-1;;;2*-1;;
InChIKeyCQVWPBIHCDMQJY-UHFFFAOYSA-N
MW828.05 g/mol
LogP12.53
Rot. Bonds

About CID 87775575

CID 87775575 (PubChem CID 87775575) has the molecular formula C44H34F6O2SiZr-4 and a molecular weight of 828.05 g/mol.

Molecular Properties

Compound NameCID 87775575
PubChem CID87775575
Molecular FormulaC44H34F6O2SiZr-4
Molecular Weight828.05 g/mol
Exact Mass826.13
IUPAC Name—
SMILESOc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C7H5F3O.2C6H5.Si.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;2*1-2-4-6-5-3-1;;/h2*1-7H;2*1-4,11H;2*1-5H;;/q2*-1;;;2*-1;;
InChIKeyCQVWPBIHCDMQJY-UHFFFAOYSA-N
XLogP12.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.05
LogP ≤ 512.53
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 87775575?
The IUPAC name of CID 87775575 (CID 87775575) is not available.
What is the SMILES notation for CID 87775575?
The canonical SMILES for CID 87775575 is Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Si]=[Zr].[c-]1ccccc1.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 87775575?
The InChIKey is CQVWPBIHCDMQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.2C7H5F3O.2C6H5.Si.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*8-7(9,10)5-1-3-6(11)4-2-5;2*1-2-4-6-5-3-1;;/h2*1-7H;2*1-4,11H;2*1-5H;;/q2*-1;;;2*-1;;.
What are the key properties of CID 87775575?
CID 87775575 has a molecular weight of 828.05 g/mol, XLogP of 12.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87775575 is sourced from PubChem (CID 87775575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).