CID 140645351

C29H36SiZr-4 — CID 140645351

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc2[cH-]c(C)c(-c3ccccc3)c2cc1C.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H17.C9H13.2CH3.Si.Zr/c1-12-9-16-10-14(3)18(17(16)11-13(12)2)15-7-5-4-6-8-15;1-6-5-7(2)9(4)8(6)3;;;;/h4-11H,1-3H3;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyFFXQFHGLYPUAQU-UHFFFAOYSA-N
MW503.92 g/mol
LogP8.39
Rot. Bonds1

About CID 140645351

CID 140645351 (PubChem CID 140645351) has the molecular formula C29H36SiZr-4 and a molecular weight of 503.92 g/mol.

Molecular Properties

Compound NameCID 140645351
PubChem CID140645351
Molecular FormulaC29H36SiZr-4
Molecular Weight503.92 g/mol
Exact Mass502.17
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.Cc1cc2[cH-]c(C)c(-c3ccccc3)c2cc1C.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H17.C9H13.2CH3.Si.Zr/c1-12-9-16-10-14(3)18(17(16)11-13(12)2)15-7-5-4-6-8-15;1-6-5-7(2)9(4)8(6)3;;;;/h4-11H,1-3H3;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyFFXQFHGLYPUAQU-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 58.39
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

2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234561
CID 90233742
CID 90233742
CID 140645388
CID 140645388
CID 140645324
CID 140645324
CID 90234571
CID 90234571
CID 90234349
CID 90234349
CID 90234884
CID 90234884
CID 90235034
CID 90235034
CID 140645408
CID 140645408
CID 140645375
CID 140645375
dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234619
Dimethylsilylene(2,3,4,5-tetramethyl-1-cyclopentadienyl)(3-(4-t-butylphenyl)-1-indenyl)zirconium dichloride
CID 86724413

Frequently Asked Questions

What is the IUPAC name of CID 140645351?
The IUPAC name of CID 140645351 (CID 140645351) is not available.
What is the SMILES notation for CID 140645351?
The canonical SMILES for CID 140645351 is CC1=[C-]C(C)C(C)=C1C.Cc1cc2[cH-]c(C)c(-c3ccccc3)c2cc1C.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140645351?
The InChIKey is FFXQFHGLYPUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17.C9H13.2CH3.Si.Zr/c1-12-9-16-10-14(3)18(17(16)11-13(12)2)15-7-5-4-6-8-15;1-6-5-7(2)9(4)8(6)3;;;;/h4-11H,1-3H3;6H,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645351?
CID 140645351 has a molecular weight of 503.92 g/mol, XLogP of 8.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645351 is sourced from PubChem (CID 140645351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).