CID 173192859

C46H52Cl2SiZr — CID 173192859

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3cccc(C4CCCCC4)c3)cccc2[cH-]1.Cc1cc2c(-c3cccc(C4CCCCC4)c3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H23.C2H6Si.2ClH.Zr/c2*1-16-13-19-11-6-12-21(22(19)14-16)20-10-5-9-18(15-20)17-7-3-2-4-8-17;1-3-2;;;/h2*5-6,9-15,17H,2-4,7-8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBLGWVWYLFRNZOO-UHFFFAOYSA-L
MW795.14 g/mol
LogP15.33
Rot. Bonds4

About CID 173192859

CID 173192859 (PubChem CID 173192859) has the molecular formula C46H52Cl2SiZr and a molecular weight of 795.14 g/mol.

Molecular Properties

Compound NameCID 173192859
PubChem CID173192859
Molecular FormulaC46H52Cl2SiZr
Molecular Weight795.14 g/mol
Exact Mass792.23
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3cccc(C4CCCCC4)c3)cccc2[cH-]1.Cc1cc2c(-c3cccc(C4CCCCC4)c3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/2C22H23.C2H6Si.2ClH.Zr/c2*1-16-13-19-11-6-12-21(22(19)14-16)20-10-5-9-18(15-20)17-7-3-2-4-8-17;1-3-2;;;/h2*5-6,9-15,17H,2-4,7-8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBLGWVWYLFRNZOO-UHFFFAOYSA-L
XLogP15.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.14
LogP ≤ 515.33
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 173192859?
The IUPAC name of CID 173192859 (CID 173192859) is not available.
What is the SMILES notation for CID 173192859?
The canonical SMILES for CID 173192859 is C[Si]C.Cc1cc2c(-c3cccc(C4CCCCC4)c3)cccc2[cH-]1.Cc1cc2c(-c3cccc(C4CCCCC4)c3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173192859?
The InChIKey is BLGWVWYLFRNZOO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23.C2H6Si.2ClH.Zr/c2*1-16-13-19-11-6-12-21(22(19)14-16)20-10-5-9-18(15-20)17-7-3-2-4-8-17;1-3-2;;;/h2*5-6,9-15,17H,2-4,7-8H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173192859?
CID 173192859 has a molecular weight of 795.14 g/mol, XLogP of 15.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173192859 is sourced from PubChem (CID 173192859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).