CID 173133721

C₄₆H₅₄Cl₂SiZr — CID 173133721

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 Name: CID 173133721
• PubChem CID: 173133721
• Molecular Formula: C₄₆H₅₄Cl₂SiZr
• Molecular Weight: 797.15 g/mol
• Exact Mass: 794.24
• IUPAC Name: —
• SMILES: 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
• InChI: 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
• InChIKey: PJWGUYFFQZMEKV-UHFFFAOYSA-L
• XLogP: 15.39
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.15
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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).

Sources

• PubChem CID 173133721 — identifiers, structure, computed properties (public domain)

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