CID 140645375

C27H29F3SiZr-4 — CID 140645375

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.FC(F)(F)c1cccc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C16H10F3.C9H13.2CH3.Si.Zr/c17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)15;1-6-5-7(2)9(4)8(6)3;;;;/h1-10H;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyPYXIMXRRRVAJQI-UHFFFAOYSA-N
MW529.83 g/mol
LogP8.48
Rot. Bonds1

About CID 140645375

CID 140645375 (PubChem CID 140645375) has the molecular formula C27H29F3SiZr-4 and a molecular weight of 529.83 g/mol.

Molecular Properties

Compound NameCID 140645375
PubChem CID140645375
Molecular FormulaC27H29F3SiZr-4
Molecular Weight529.83 g/mol
Exact Mass528.11
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.FC(F)(F)c1cccc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C16H10F3.C9H13.2CH3.Si.Zr/c17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)15;1-6-5-7(2)9(4)8(6)3;;;;/h1-10H;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyPYXIMXRRRVAJQI-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.83
LogP ≤ 58.48
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

CID 90234884
CID 90234884
CID 90234571
CID 90234571
Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride
CID 86724413
3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 161471884
CID 140645388
CID 140645388
CID 140645326
CID 140645326
CID 90233742
CID 90233742
3-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234101
3-(2,6-dimethylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 159471115
3-(2,4-difluorophenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238765
dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride
CID 161031085
CID 140645420
CID 140645420

Frequently Asked Questions

What is the IUPAC name of CID 140645375?
The IUPAC name of CID 140645375 (CID 140645375) is not available.
What is the SMILES notation for CID 140645375?
The canonical SMILES for CID 140645375 is CC1=[C-]C(C)C(C)=C1C.FC(F)(F)c1cccc(-c2c[cH-]c3ccccc23)c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140645375?
The InChIKey is PYXIMXRRRVAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3.C9H13.2CH3.Si.Zr/c17-16(18,19)13-6-3-5-12(10-13)15-9-8-11-4-1-2-7-14(11)15;1-6-5-7(2)9(4)8(6)3;;;;/h1-10H;6H,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645375?
CID 140645375 has a molecular weight of 529.83 g/mol, XLogP of 8.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645375 is sourced from PubChem (CID 140645375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).