CID 173178223

C46H56Cl2SiZr — CID 173178223

IUPAC—
SMILESCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.CCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-5-16-13-18-11-12-19(15(3)4)22(21(18)14-16)20-10-8-7-9-17(20)6-2;1-3-2;;;/h2*7-15H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOQMREKSFDWFWTK-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.11
Rot. Bonds8

About CID 173178223

CID 173178223 (PubChem CID 173178223) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173178223
PubChem CID173178223
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.CCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-5-16-13-18-11-12-19(15(3)4)22(21(18)14-16)20-10-8-7-9-17(20)6-2;1-3-2;;;/h2*7-15H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOQMREKSFDWFWTK-UHFFFAOYSA-L
XLogP15.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.11
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 173178223?
The IUPAC name of CID 173178223 (CID 173178223) is not available.
What is the SMILES notation for CID 173178223?
The canonical SMILES for CID 173178223 is CCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.CCc1cc2c(-c3ccccc3CC)c(C(C)C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178223?
The InChIKey is OQMREKSFDWFWTK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H25.C2H6Si.2ClH.Zr/c2*1-5-16-13-18-11-12-19(15(3)4)22(21(18)14-16)20-10-8-7-9-17(20)6-2;1-3-2;;;/h2*7-15H,5-6H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178223?
CID 173178223 has a molecular weight of 799.17 g/mol, XLogP of 15.11, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178223 is sourced from PubChem (CID 173178223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).