CID 173133721

C46H54Cl2SiZr — CID 173133721

IUPAC—
SMILESCC(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C20H21.C2H6Si.2ClH.Zr/c1-17(2)18-11-13-20(14-12-18)23-10-6-9-21-15-22(16-24(21)23)19-7-4-3-5-8-19;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h6,9-17,19H,3-5,7-8H2,1-2H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPJWGUYFFQZMEKV-UHFFFAOYSA-L
MW797.15 g/mol
LogP15.39
Rot. Bonds4

About CID 173133721

CID 173133721 (PubChem CID 173133721) has the molecular formula C46H54Cl2SiZr and a molecular weight of 797.15 g/mol.

Molecular Properties

Compound NameCID 173133721
PubChem CID173133721
Molecular FormulaC46H54Cl2SiZr
Molecular Weight797.15 g/mol
Exact Mass794.24
IUPAC Name—
SMILESCC(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C20H21.C2H6Si.2ClH.Zr/c1-17(2)18-11-13-20(14-12-18)23-10-6-9-21-15-22(16-24(21)23)19-7-4-3-5-8-19;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h6,9-17,19H,3-5,7-8H2,1-2H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyPJWGUYFFQZMEKV-UHFFFAOYSA-L
XLogP15.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.15
LogP ≤ 515.39
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 173133721 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 173175646
CID 173175646
CID 173133772
CID 173133772
CID 173027346
CID 173027346
CID 173133926
CID 173133926
CID 173027515
CID 173027515
CID 173134162
CID 173134162
CID 173134157
CID 173134157
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;2-cyclohexyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158632331
CID 173072882
CID 173072882
CID 173133407
CID 173133407
CID 173192859
CID 173192859
CID 173098186
CID 173098186

Frequently Asked Questions

What is the IUPAC name of CID 173133721?
The IUPAC name of CID 173133721 (CID 173133721) is not available.
What is the SMILES notation for CID 173133721?
The canonical SMILES for CID 173133721 is CC(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133721?
The InChIKey is PJWGUYFFQZMEKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27.C20H21.C2H6Si.2ClH.Zr/c1-17(2)18-11-13-20(14-12-18)23-10-6-9-21-15-22(16-24(21)23)19-7-4-3-5-8-19;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h6,9-17,19H,3-5,7-8H2,1-2H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133721?
CID 173133721 has a molecular weight of 797.15 g/mol, XLogP of 15.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133721 is sourced from PubChem (CID 173133721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).