CID 172710526

C25H34Cl2SiZr — CID 172710526

IUPAC—
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.Cl.Cl.[CH3-].[SiH2]c1ccccc1.[Zr+3]
InChIInChI=1S/2C9H11.C6H7Si.CH3.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;7-6-4-2-1-3-5-6;;;;/h2*1-2,4,6,9H,3,5,7H2;1-5H,7H2;1H3;2*1H;/q2*-1;;-1;;;+3
InChIKeyUCSMHYOOHWHGGS-UHFFFAOYSA-N
MW524.76 g/mol
LogP6.21
Rot. Bonds

About CID 172710526

CID 172710526 (PubChem CID 172710526) has the molecular formula C25H34Cl2SiZr and a molecular weight of 524.76 g/mol.

Molecular Properties

Compound NameCID 172710526
PubChem CID172710526
Molecular FormulaC25H34Cl2SiZr
Molecular Weight524.76 g/mol
Exact Mass522.09
IUPAC Name—
SMILESC1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.Cl.Cl.[CH3-].[SiH2]c1ccccc1.[Zr+3]
InChIInChI=1S/2C9H11.C6H7Si.CH3.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;7-6-4-2-1-3-5-6;;;;/h2*1-2,4,6,9H,3,5,7H2;1-5H,7H2;1H3;2*1H;/q2*-1;;-1;;;+3
InChIKeyUCSMHYOOHWHGGS-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 56.21
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172710526?
The IUPAC name of CID 172710526 (CID 172710526) is not available.
What is the SMILES notation for CID 172710526?
The canonical SMILES for CID 172710526 is C1=CCC2CC[CH-]C2=C1.C1=CCC2CC[CH-]C2=C1.Cl.Cl.[CH3-].[SiH2]c1ccccc1.[Zr+3].
What is the InChIKey of CID 172710526?
The InChIKey is UCSMHYOOHWHGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11.C6H7Si.CH3.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;7-6-4-2-1-3-5-6;;;;/h2*1-2,4,6,9H,3,5,7H2;1-5H,7H2;1H3;2*1H;/q2*-1;;-1;;;+3.
What are the key properties of CID 172710526?
CID 172710526 has a molecular weight of 524.76 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172710526 is sourced from PubChem (CID 172710526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).