CID 87823696

C28H38Cl2SiZr-4 — CID 87823696

IUPAC—
SMILESCCc1cc2c(CC)cccc2[cH-]1.CCc1cc2c(CC)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C13H15.2CH3.2ClH.Si.Zr/c2*1-3-10-8-12-7-5-6-11(4-2)13(12)9-10;;;;;;/h2*5-9H,3-4H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMLQMFCYFSHGNMU-UHFFFAOYSA-N
MW564.83 g/mol
LogP8.73
Rot. Bonds4

About CID 87823696

CID 87823696 (PubChem CID 87823696) has the molecular formula C28H38Cl2SiZr-4 and a molecular weight of 564.83 g/mol.

Molecular Properties

Compound NameCID 87823696
PubChem CID87823696
Molecular FormulaC28H38Cl2SiZr-4
Molecular Weight564.83 g/mol
Exact Mass562.12
IUPAC Name—
SMILESCCc1cc2c(CC)cccc2[cH-]1.CCc1cc2c(CC)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C13H15.2CH3.2ClH.Si.Zr/c2*1-3-10-8-12-7-5-6-11(4-2)13(12)9-10;;;;;;/h2*5-9H,3-4H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyMLQMFCYFSHGNMU-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.83
LogP ≤ 58.73
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

2,4-diethyl-1H-inden-1-ide;hafnium;dichloride
CID 159398719
dichlorozirconium;2,4-diethyl-1H-inden-1-ide
CID 173263602
CID 87935572
CID 87935572
CID 87935613
CID 87935613
CID 87522045
CID 87522045
CID 175828995
CID 175828995
CID 87823190
CID 87823190
2-ethyl-4-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 174411637
CID 173314100
CID 173314100
CID 87865734
CID 87865734
CID 173192432
CID 173192432
CID 87398746
CID 87398746

Frequently Asked Questions

What is the IUPAC name of CID 87823696?
The IUPAC name of CID 87823696 (CID 87823696) is not available.
What is the SMILES notation for CID 87823696?
The canonical SMILES for CID 87823696 is CCc1cc2c(CC)cccc2[cH-]1.CCc1cc2c(CC)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87823696?
The InChIKey is MLQMFCYFSHGNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15.2CH3.2ClH.Si.Zr/c2*1-3-10-8-12-7-5-6-11(4-2)13(12)9-10;;;;;;/h2*5-9H,3-4H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87823696?
CID 87823696 has a molecular weight of 564.83 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87823696 is sourced from PubChem (CID 87823696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).