CID 173001615

C29H32Cl2SiZr — CID 173001615

IUPAC—
SMILESCc1ccc(C)c2[cH-]ccc12.Cc1ccc(C)c2[cH-]ccc12.Cl.Cl.[CH3-].[Si]c1ccccc1.[Zr+3]
InChIInChI=1S/2C11H11.C6H5Si.CH3.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;7-6-4-2-1-3-5-6;;;;/h2*3-7H,1-2H3;1-5H;1H3;2*1H;/q2*-1;;-1;;;+3
InChIKeyDQCUUPWTWHHLRK-UHFFFAOYSA-N
MW570.79 g/mol
LogP8.12
Rot. Bonds

About CID 173001615

CID 173001615 (PubChem CID 173001615) has the molecular formula C29H32Cl2SiZr and a molecular weight of 570.79 g/mol.

Molecular Properties

Compound NameCID 173001615
PubChem CID173001615
Molecular FormulaC29H32Cl2SiZr
Molecular Weight570.79 g/mol
Exact Mass568.07
IUPAC Name—
SMILESCc1ccc(C)c2[cH-]ccc12.Cc1ccc(C)c2[cH-]ccc12.Cl.Cl.[CH3-].[Si]c1ccccc1.[Zr+3]
InChIInChI=1S/2C11H11.C6H5Si.CH3.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;7-6-4-2-1-3-5-6;;;;/h2*3-7H,1-2H3;1-5H;1H3;2*1H;/q2*-1;;-1;;;+3
InChIKeyDQCUUPWTWHHLRK-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.79
LogP ≤ 58.12
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 173001615?
The IUPAC name of CID 173001615 (CID 173001615) is not available.
What is the SMILES notation for CID 173001615?
The canonical SMILES for CID 173001615 is Cc1ccc(C)c2[cH-]ccc12.Cc1ccc(C)c2[cH-]ccc12.Cl.Cl.[CH3-].[Si]c1ccccc1.[Zr+3].
What is the InChIKey of CID 173001615?
The InChIKey is DQCUUPWTWHHLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11.C6H5Si.CH3.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;7-6-4-2-1-3-5-6;;;;/h2*3-7H,1-2H3;1-5H;1H3;2*1H;/q2*-1;;-1;;;+3.
What are the key properties of CID 173001615?
CID 173001615 has a molecular weight of 570.79 g/mol, XLogP of 8.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173001615 is sourced from PubChem (CID 173001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).