CID 87475973

C52H63Cl2F3SiZr-4 — CID 87475973

IUPAC—
SMILESCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C24H27.C3H4F3.CH3.2ClH.Si.Zr/c2*1-18-11-13-21(14-12-18)23-10-6-9-22-16-20(17-24(22)23)15-19-7-4-2-3-5-8-19;1-2-3(4,5)6;;;;;/h2*6,9-14,16-17,19H,2-5,7-8,15H2,1H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyQQMOLOXZXCFQJO-UHFFFAOYSA-N
MW935.29 g/mol
LogP16.78
Rot. Bonds6

About CID 87475973

CID 87475973 (PubChem CID 87475973) has the molecular formula C52H63Cl2F3SiZr-4 and a molecular weight of 935.29 g/mol.

Molecular Properties

Compound NameCID 87475973
PubChem CID87475973
Molecular FormulaC52H63Cl2F3SiZr-4
Molecular Weight935.29 g/mol
Exact Mass932.31
IUPAC Name—
SMILESCc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C24H27.C3H4F3.CH3.2ClH.Si.Zr/c2*1-18-11-13-21(14-12-18)23-10-6-9-22-16-20(17-24(22)23)15-19-7-4-2-3-5-8-19;1-2-3(4,5)6;;;;;/h2*6,9-14,16-17,19H,2-5,7-8,15H2,1H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyQQMOLOXZXCFQJO-UHFFFAOYSA-N
XLogP16.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.29
LogP ≤ 516.78
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 87476987
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CID 87935572
[4-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane;dichlorozirconium
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CID 87473320
CID 87473320
4-(4-butan-2-ylphenyl)-2-(cycloheptylmethyl)-1H-inden-1-ide;zirconium;dihydrochloride
CID 89463920
bis(2-(cyclopentylmethyl)-4-(3,5-dimethylphenyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 160945298

Frequently Asked Questions

What is the IUPAC name of CID 87475973?
The IUPAC name of CID 87475973 (CID 87475973) is not available.
What is the SMILES notation for CID 87475973?
The canonical SMILES for CID 87475973 is Cc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cc1ccc(-c2cccc3[cH-]c(CC4CCCCCC4)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87475973?
The InChIKey is QQMOLOXZXCFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27.C3H4F3.CH3.2ClH.Si.Zr/c2*1-18-11-13-21(14-12-18)23-10-6-9-22-16-20(17-24(22)23)15-19-7-4-2-3-5-8-19;1-2-3(4,5)6;;;;;/h2*6,9-14,16-17,19H,2-5,7-8,15H2,1H3;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87475973?
CID 87475973 has a molecular weight of 935.29 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87475973 is sourced from PubChem (CID 87475973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).