CID 87847849

C28H36Cl2SiZr-4 — CID 87847849

IUPAC—
SMILESCCc1c(C)ccc2[cH-]c(C)cc12.CCc1c(C)ccc2[cH-]c(C)cc12.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr+2]
InChIInChI=1S/2C13H15.2CH3.2ClH.Si.Zr/c2*1-4-12-10(3)5-6-11-7-9(2)8-13(11)12;;;;;;/h2*5-8H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyGRMZVMCYPUTHKA-UHFFFAOYSA-L
MW562.81 g/mol
LogP2.00
Rot. Bonds2

About CID 87847849

CID 87847849 (PubChem CID 87847849) has the molecular formula C28H36Cl2SiZr-4 and a molecular weight of 562.81 g/mol.

Molecular Properties

Compound NameCID 87847849
PubChem CID87847849
Molecular FormulaC28H36Cl2SiZr-4
Molecular Weight562.81 g/mol
Exact Mass560.10
IUPAC Name—
SMILESCCc1c(C)ccc2[cH-]c(C)cc12.CCc1c(C)ccc2[cH-]c(C)cc12.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr+2]
InChIInChI=1S/2C13H15.2CH3.2ClH.Si.Zr/c2*1-4-12-10(3)5-6-11-7-9(2)8-13(11)12;;;;;;/h2*5-8H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyGRMZVMCYPUTHKA-UHFFFAOYSA-L
XLogP2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.81
LogP ≤ 52.00
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 87847849?
The IUPAC name of CID 87847849 (CID 87847849) is not available.
What is the SMILES notation for CID 87847849?
The canonical SMILES for CID 87847849 is CCc1c(C)ccc2[cH-]c(C)cc12.CCc1c(C)ccc2[cH-]c(C)cc12.[CH3-].[CH3-].[Cl-].[Cl-].[Si]=[Zr+2].
What is the InChIKey of CID 87847849?
The InChIKey is GRMZVMCYPUTHKA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H15.2CH3.2ClH.Si.Zr/c2*1-4-12-10(3)5-6-11-7-9(2)8-13(11)12;;;;;;/h2*5-8H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 87847849?
CID 87847849 has a molecular weight of 562.81 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87847849 is sourced from PubChem (CID 87847849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).