CID 173198730

C43H50Cl2SiZr — CID 173198730

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySFTDDGFKBVJXKR-UHFFFAOYSA-L
MW757.09 g/mol
LogP14.27
Rot. Bonds3

About CID 173198730

CID 173198730 (PubChem CID 173198730) has the molecular formula C43H50Cl2SiZr and a molecular weight of 757.09 g/mol.

Molecular Properties

Compound NameCID 173198730
PubChem CID173198730
Molecular FormulaC43H50Cl2SiZr
Molecular Weight757.09 g/mol
Exact Mass754.21
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeySFTDDGFKBVJXKR-UHFFFAOYSA-L
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 514.27
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'}

Analyze CID 173198730 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 173027319
CID 173027319
CID 173027253
CID 173027253
CID 173027702
CID 173027702
CID 87188856
CID 87188856
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187
CID 87188978
CID 87188978
CID 173103967
CID 173103967
CID 173027504
CID 173027504
CID 87188409
CID 87188409
CID 173124123
CID 173124123
CID 173027515
CID 173027515
CID 173027346
CID 173027346

Frequently Asked Questions

What is the IUPAC name of CID 173198730?
The IUPAC name of CID 173198730 (CID 173198730) is not available.
What is the SMILES notation for CID 173198730?
The canonical SMILES for CID 173198730 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173198730?
The InChIKey is SFTDDGFKBVJXKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173198730?
CID 173198730 has a molecular weight of 757.09 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173198730 is sourced from PubChem (CID 173198730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).