CID 87481366

C18H24Cl2SiZr-4 — CID 87481366

IUPAC—
SMILESCC1=CC=[C-]C1.Cc1c[cH-]c2ccccc12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C10H9.C6H7.2CH3.2ClH.Si.Zr/c1-8-6-7-9-4-2-3-5-10(8)9;1-6-4-2-3-5-6;;;;;;/h2-7H,1H3;2,4H,5H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNUUPLYKLYQRDPG-UHFFFAOYSA-N
MW430.61 g/mol
LogP5.92
Rot. Bonds

About CID 87481366

CID 87481366 (PubChem CID 87481366) has the molecular formula C18H24Cl2SiZr-4 and a molecular weight of 430.61 g/mol.

Molecular Properties

Compound NameCID 87481366
PubChem CID87481366
Molecular FormulaC18H24Cl2SiZr-4
Molecular Weight430.61 g/mol
Exact Mass428.01
IUPAC Name—
SMILESCC1=CC=[C-]C1.Cc1c[cH-]c2ccccc12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C10H9.C6H7.2CH3.2ClH.Si.Zr/c1-8-6-7-9-4-2-3-5-10(8)9;1-6-4-2-3-5-6;;;;;;/h2-7H,1H3;2,4H,5H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyNUUPLYKLYQRDPG-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.92
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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dichlorozirconium;3-methyl-1H-inden-1-ide
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Frequently Asked Questions

What is the IUPAC name of CID 87481366?
The IUPAC name of CID 87481366 (CID 87481366) is not available.
What is the SMILES notation for CID 87481366?
The canonical SMILES for CID 87481366 is CC1=CC=[C-]C1.Cc1c[cH-]c2ccccc12.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87481366?
The InChIKey is NUUPLYKLYQRDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9.C6H7.2CH3.2ClH.Si.Zr/c1-8-6-7-9-4-2-3-5-10(8)9;1-6-4-2-3-5-6;;;;;;/h2-7H,1H3;2,4H,5H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87481366?
CID 87481366 has a molecular weight of 430.61 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87481366 is sourced from PubChem (CID 87481366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).