CID 87982434

C36H38Cl2SiZr-4 — CID 87982434

IUPAC—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1ccccc1-c1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H17.C16H13.2CH3.2ClH.Si.Zr/c1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;1-12-6-2-5-9-16(12)15-10-13-7-3-4-8-14(13)11-15;;;;;;/h3-13H,1-2H3;2-11H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyFHBRXPMZDKWSCW-UHFFFAOYSA-N
MW660.92 g/mol
LogP11.24
Rot. Bonds3

About CID 87982434

CID 87982434 (PubChem CID 87982434) has the molecular formula C36H38Cl2SiZr-4 and a molecular weight of 660.92 g/mol.

Molecular Properties

Compound NameCID 87982434
PubChem CID87982434
Molecular FormulaC36H38Cl2SiZr-4
Molecular Weight660.92 g/mol
Exact Mass658.12
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1ccccc1-c1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H17.C16H13.2CH3.2ClH.Si.Zr/c1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;1-12-6-2-5-9-16(12)15-10-13-7-3-4-8-14(13)11-15;;;;;;/h3-13H,1-2H3;2-11H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyFHBRXPMZDKWSCW-UHFFFAOYSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 511.24
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 87982434?
The IUPAC name of CID 87982434 (CID 87982434) is not available.
What is the SMILES notation for CID 87982434?
The canonical SMILES for CID 87982434 is CC(C)c1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1ccccc1-c1cc2ccccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87982434?
The InChIKey is FHBRXPMZDKWSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17.C16H13.2CH3.2ClH.Si.Zr/c1-13(2)16-11-15-9-6-10-17(18(15)12-16)14-7-4-3-5-8-14;1-12-6-2-5-9-16(12)15-10-13-7-3-4-8-14(13)11-15;;;;;;/h3-13H,1-2H3;2-11H,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87982434?
CID 87982434 has a molecular weight of 660.92 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87982434 is sourced from PubChem (CID 87982434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).