CID 173176415

C28H24Cl2O2SiZr — CID 173176415

IUPAC—
SMILESC[Si]C.Cl[Zr+2]Cl.c1coc(-c2c[cH-]c3ccccc23)c1.c1coc(-c2c[cH-]c3ccccc23)c1
InChIInChI=1S/2C13H9O.C2H6Si.2ClH.Zr/c2*1-2-5-11-10(4-1)7-8-12(11)13-6-3-9-14-13;1-3-2;;;/h2*1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNDWMKHBKQZQISV-UHFFFAOYSA-L
MW582.71 g/mol
LogP9.80
Rot. Bonds2

About CID 173176415

CID 173176415 (PubChem CID 173176415) has the molecular formula C28H24Cl2O2SiZr and a molecular weight of 582.71 g/mol.

Molecular Properties

Compound NameCID 173176415
PubChem CID173176415
Molecular FormulaC28H24Cl2O2SiZr
Molecular Weight582.71 g/mol
Exact Mass580.00
IUPAC Name—
SMILESC[Si]C.Cl[Zr+2]Cl.c1coc(-c2c[cH-]c3ccccc23)c1.c1coc(-c2c[cH-]c3ccccc23)c1
InChIInChI=1S/2C13H9O.C2H6Si.2ClH.Zr/c2*1-2-5-11-10(4-1)7-8-12(11)13-6-3-9-14-13;1-3-2;;;/h2*1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNDWMKHBKQZQISV-UHFFFAOYSA-L
XLogP9.80
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 59.80
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 173176415?
The IUPAC name of CID 173176415 (CID 173176415) is not available.
What is the SMILES notation for CID 173176415?
The canonical SMILES for CID 173176415 is C[Si]C.Cl[Zr+2]Cl.c1coc(-c2c[cH-]c3ccccc23)c1.c1coc(-c2c[cH-]c3ccccc23)c1.
What is the InChIKey of CID 173176415?
The InChIKey is NDWMKHBKQZQISV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9O.C2H6Si.2ClH.Zr/c2*1-2-5-11-10(4-1)7-8-12(11)13-6-3-9-14-13;1-3-2;;;/h2*1-9H;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173176415?
CID 173176415 has a molecular weight of 582.71 g/mol, XLogP of 9.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173176415 is sourced from PubChem (CID 173176415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).