CID 173192664

C28H32Cl2SiZr — CID 173192664

IUPAC—
SMILESC=CCc1cccc2[cH-]c(C)cc12.C=CCc1cccc2[cH-]c(C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C13H13.C2H6Si.2ClH.Zr/c2*1-3-5-11-6-4-7-12-8-10(2)9-13(11)12;1-3-2;;;/h2*3-4,6-9H,1,5H2,2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLKWARWVAUSXDOF-UHFFFAOYSA-L
MW558.78 g/mol
LogP9.35
Rot. Bonds4

About CID 173192664

CID 173192664 (PubChem CID 173192664) has the molecular formula C28H32Cl2SiZr and a molecular weight of 558.78 g/mol.

Molecular Properties

Compound NameCID 173192664
PubChem CID173192664
Molecular FormulaC28H32Cl2SiZr
Molecular Weight558.78 g/mol
Exact Mass556.07
IUPAC Name—
SMILESC=CCc1cccc2[cH-]c(C)cc12.C=CCc1cccc2[cH-]c(C)cc12.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C13H13.C2H6Si.2ClH.Zr/c2*1-3-5-11-6-4-7-12-8-10(2)9-13(11)12;1-3-2;;;/h2*3-4,6-9H,1,5H2,2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLKWARWVAUSXDOF-UHFFFAOYSA-L
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 59.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173192664?
The IUPAC name of CID 173192664 (CID 173192664) is not available.
What is the SMILES notation for CID 173192664?
The canonical SMILES for CID 173192664 is C=CCc1cccc2[cH-]c(C)cc12.C=CCc1cccc2[cH-]c(C)cc12.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192664?
The InChIKey is LKWARWVAUSXDOF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H13.C2H6Si.2ClH.Zr/c2*1-3-5-11-6-4-7-12-8-10(2)9-13(11)12;1-3-2;;;/h2*3-4,6-9H,1,5H2,2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192664?
CID 173192664 has a molecular weight of 558.78 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192664 is sourced from PubChem (CID 173192664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).