CID 87476439

C58H71Cl2F3SiZr-4 — CID 87476439

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C27H31.C3H4F3.CH3.2ClH.Si.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-2-3(4,5)6;;;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyUOCQWFMMMQXZSX-UHFFFAOYSA-N
MW1015.42 g/mol
LogP17.98
Rot. Bonds6

About CID 87476439

CID 87476439 (PubChem CID 87476439) has the molecular formula C58H71Cl2F3SiZr-4 and a molecular weight of 1015.42 g/mol.

Molecular Properties

Compound NameCID 87476439
PubChem CID87476439
Molecular FormulaC58H71Cl2F3SiZr-4
Molecular Weight1015.42 g/mol
Exact Mass1012.37
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr]
InChIInChI=1S/2C27H31.C3H4F3.CH3.2ClH.Si.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-2-3(4,5)6;;;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;
InChIKeyUOCQWFMMMQXZSX-UHFFFAOYSA-N
XLogP17.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.42
LogP ≤ 517.98
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 87473898
CID 87473898
bis(2-(1-bicyclo[2.2.1]heptanylmethyl)-4-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide);[methyl(propyl)silylidene]zirconium(2+);dichloride
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CID 173088485
CID 173088485
CID 87508406
CID 87508406
CID 87474134
CID 87474134
CID 87473370
CID 87473370
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331

Frequently Asked Questions

What is the IUPAC name of CID 87476439?
The IUPAC name of CID 87476439 (CID 87476439) is not available.
What is the SMILES notation for CID 87476439?
The canonical SMILES for CID 87476439 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC45CCC(CC4)C5)cc23)cc1.Cl.Cl.[CH2-]CC(F)(F)F.[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87476439?
The InChIKey is UOCQWFMMMQXZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31.C3H4F3.CH3.2ClH.Si.Zr/c2*1-26(2,3)23-9-7-21(8-10-23)24-6-4-5-22-15-20(16-25(22)24)18-27-13-11-19(17-27)12-14-27;1-2-3(4,5)6;;;;;/h2*4-10,15-16,19H,11-14,17-18H2,1-3H3;1-2H2;1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87476439?
CID 87476439 has a molecular weight of 1015.42 g/mol, XLogP of 17.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87476439 is sourced from PubChem (CID 87476439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).