CID 173192791

C38H34Cl2F6SiZr — CID 173192791

IUPAC—
SMILESC[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C(F)(F)F)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(F)(F)F)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C18H14F3.C2H6Si.2ClH.Zr/c2*1-11-6-12(2)8-14(7-11)16-5-3-4-13-9-15(10-17(13)16)18(19,20)21;1-3-2;;;/h2*3-10H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCMXPZIUWGYOIDX-UHFFFAOYSA-L
MW794.89 g/mol
LogP13.89
Rot. Bonds2

About CID 173192791

CID 173192791 (PubChem CID 173192791) has the molecular formula C38H34Cl2F6SiZr and a molecular weight of 794.89 g/mol.

Molecular Properties

Compound NameCID 173192791
PubChem CID173192791
Molecular FormulaC38H34Cl2F6SiZr
Molecular Weight794.89 g/mol
Exact Mass792.08
IUPAC Name—
SMILESC[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C(F)(F)F)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(F)(F)F)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C18H14F3.C2H6Si.2ClH.Zr/c2*1-11-6-12(2)8-14(7-11)16-5-3-4-13-9-15(10-17(13)16)18(19,20)21;1-3-2;;;/h2*3-10H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyCMXPZIUWGYOIDX-UHFFFAOYSA-L
XLogP13.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 173192791?
The IUPAC name of CID 173192791 (CID 173192791) is not available.
What is the SMILES notation for CID 173192791?
The canonical SMILES for CID 173192791 is C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C(F)(F)F)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(F)(F)F)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192791?
The InChIKey is CMXPZIUWGYOIDX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14F3.C2H6Si.2ClH.Zr/c2*1-11-6-12(2)8-14(7-11)16-5-3-4-13-9-15(10-17(13)16)18(19,20)21;1-3-2;;;/h2*3-10H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192791?
CID 173192791 has a molecular weight of 794.89 g/mol, XLogP of 13.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192791 is sourced from PubChem (CID 173192791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).