CID 87502920

C42H50Cl2SiZr-4 — CID 87502920

IUPAC—
SMILESCc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C20H21.2CH3.2ClH.Si.Zr/c2*1-14-13-16-7-5-6-8-18(16)19(14)15-9-11-17(12-10-15)20(2,3)4;;;;;;/h2*5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCEHWAMARFIEBSH-UHFFFAOYSA-N
MW745.08 g/mol
LogP13.02
Rot. Bonds2

About CID 87502920

CID 87502920 (PubChem CID 87502920) has the molecular formula C42H50Cl2SiZr-4 and a molecular weight of 745.08 g/mol.

Molecular Properties

Compound NameCID 87502920
PubChem CID87502920
Molecular FormulaC42H50Cl2SiZr-4
Molecular Weight745.08 g/mol
Exact Mass742.21
IUPAC Name—
SMILESCc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C20H21.2CH3.2ClH.Si.Zr/c2*1-14-13-16-7-5-6-8-18(16)19(14)15-9-11-17(12-10-15)20(2,3)4;;;;;;/h2*5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCEHWAMARFIEBSH-UHFFFAOYSA-N
XLogP13.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 513.02
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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CID 87508406
CID 87703114
CID 87703114
CID 87188978
CID 87188978
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Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 87502920?
The IUPAC name of CID 87502920 (CID 87502920) is not available.
What is the SMILES notation for CID 87502920?
The canonical SMILES for CID 87502920 is Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cc1[cH-]c2ccccc2c1-c1ccc(C(C)(C)C)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87502920?
The InChIKey is CEHWAMARFIEBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21.2CH3.2ClH.Si.Zr/c2*1-14-13-16-7-5-6-8-18(16)19(14)15-9-11-17(12-10-15)20(2,3)4;;;;;;/h2*5-13H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87502920?
CID 87502920 has a molecular weight of 745.08 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87502920 is sourced from PubChem (CID 87502920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).