CID 173198959

C28H32Cl2O2Si2Zr — CID 173198959

IUPAC—
SMILESC[Si](C)(C)OCOc1c[cH-]c2ccccc12.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H17O2Si.C13H9.C2H6Si.2ClH.Zr/c1-16(2,3)15-10-14-13-9-8-11-6-4-5-7-12(11)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-9H,10H2,1-3H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQBTGVDIIMQZLGB-UHFFFAOYSA-L
MW618.86 g/mol
LogP9.62
Rot. Bonds4

About CID 173198959

CID 173198959 (PubChem CID 173198959) has the molecular formula C28H32Cl2O2Si2Zr and a molecular weight of 618.86 g/mol.

Molecular Properties

Compound NameCID 173198959
PubChem CID173198959
Molecular FormulaC28H32Cl2O2Si2Zr
Molecular Weight618.86 g/mol
Exact Mass616.04
IUPAC Name—
SMILESC[Si](C)(C)OCOc1c[cH-]c2ccccc12.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H17O2Si.C13H9.C2H6Si.2ClH.Zr/c1-16(2,3)15-10-14-13-9-8-11-6-4-5-7-12(11)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-9H,10H2,1-3H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyQBTGVDIIMQZLGB-UHFFFAOYSA-L
XLogP9.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173198959?
The IUPAC name of CID 173198959 (CID 173198959) is not available.
What is the SMILES notation for CID 173198959?
The canonical SMILES for CID 173198959 is C[Si](C)(C)OCOc1c[cH-]c2ccccc12.C[Si]C.Cl[Zr+2]Cl.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173198959?
The InChIKey is QBTGVDIIMQZLGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17O2Si.C13H9.C2H6Si.2ClH.Zr/c1-16(2,3)15-10-14-13-9-8-11-6-4-5-7-12(11)13;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h4-9H,10H2,1-3H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173198959?
CID 173198959 has a molecular weight of 618.86 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198959 is sourced from PubChem (CID 173198959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).