CID 172856442

C26H33F2SiZr — CID 172856442

IUPAC—
SMILESCCCc1cc2ccccc2[cH-]1.CCCc1cc2ccccc2[cH-]1.C[SiH]C.[F-].[F-].[Zr+4]
InChIInChI=1S/2C12H13.C2H7Si.2FH.Zr/c2*1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-3-2;;;/h2*3-4,6-9H,2,5H2,1H3;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJIURZNWKDJCFMQ-UHFFFAOYSA-L
MW502.86 g/mol
LogP1.55
Rot. Bonds4

About CID 172856442

CID 172856442 (PubChem CID 172856442) has the molecular formula C26H33F2SiZr and a molecular weight of 502.86 g/mol.

Molecular Properties

Compound NameCID 172856442
PubChem CID172856442
Molecular FormulaC26H33F2SiZr
Molecular Weight502.86 g/mol
Exact Mass501.14
IUPAC Name—
SMILESCCCc1cc2ccccc2[cH-]1.CCCc1cc2ccccc2[cH-]1.C[SiH]C.[F-].[F-].[Zr+4]
InChIInChI=1S/2C12H13.C2H7Si.2FH.Zr/c2*1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-3-2;;;/h2*3-4,6-9H,2,5H2,1H3;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyJIURZNWKDJCFMQ-UHFFFAOYSA-L
XLogP1.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.86
LogP ≤ 51.55
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 172856442?
The IUPAC name of CID 172856442 (CID 172856442) is not available.
What is the SMILES notation for CID 172856442?
The canonical SMILES for CID 172856442 is CCCc1cc2ccccc2[cH-]1.CCCc1cc2ccccc2[cH-]1.C[SiH]C.[F-].[F-].[Zr+4].
What is the InChIKey of CID 172856442?
The InChIKey is JIURZNWKDJCFMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H13.C2H7Si.2FH.Zr/c2*1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-3-2;;;/h2*3-4,6-9H,2,5H2,1H3;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 172856442?
CID 172856442 has a molecular weight of 502.86 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172856442 is sourced from PubChem (CID 172856442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).