tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride

C28H38Cl2OSi2Zr-2 — CID 162064582

IUPACtert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)=[C-]C1C.C[Si](C)=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H23OSi.C13H9.C2H6Si.2ClH.Zr/c1-10-8-12(9-11(10)2)14-15(6,7)13(3,4)5;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h8,11H,1-7H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyONIMFQBBYJFLKM-UHFFFAOYSA-L
MW608.91 g/mol
LogP2.80
Rot. Bonds2

About tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride

tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride (PubChem CID 162064582) has the molecular formula C28H38Cl2OSi2Zr-2 and a molecular weight of 608.91 g/mol. Its IUPAC name is tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Nametert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride
PubChem CID162064582
Molecular FormulaC28H38Cl2OSi2Zr-2
Molecular Weight608.91 g/mol
Exact Mass606.09
IUPAC Nametert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)=[C-]C1C.C[Si](C)=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H23OSi.C13H9.C2H6Si.2ClH.Zr/c1-10-8-12(9-11(10)2)14-15(6,7)13(3,4)5;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h8,11H,1-7H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyONIMFQBBYJFLKM-UHFFFAOYSA-L
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.91
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052
[chloro(methyl)silylidene]zirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 160548859
2-bromo-2,3-dihydroindeno[1,2-b]furan-3-ide;9H-fluoren-9-ide;sulfanylidenezirconium(2+);dichloride
CID 87162334
benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
CID 87464855
(4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
CID 87466224
tert-butyl-[12-[tert-butyl(dimethyl)silyl]oxychrysen-6-yl]oxy-dimethylsilane
CID 15399749
bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride
CID 172820356
bis(3-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157153280
bis(2,3-dimethyl-4H-indeno[2,1-b]pyrrol-4-ide);dimethylsilylidenezirconium(2+);dichloride
CID 162181422
dimethylsilylidenezirconium(2+);3-phenyl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238526
2,5-diethylcyclopenta-1,3-diene;dimethylsilylidenetitanium(2+);9H-fluoren-9-ide;dichloride
CID 87676553
ethane;bis(9H-fluoren-9-ide);zirconium(2+)
CID 23215639

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The IUPAC name of tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride (CID 162064582) is tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
What is the SMILES notation for tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The canonical SMILES for tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride is CC1=CC(O[Si](C)(C)C(C)(C)C)=[C-]C1C.C[Si](C)=[Zr+2].[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The InChIKey is ONIMFQBBYJFLKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H23OSi.C13H9.C2H6Si.2ClH.Zr/c1-10-8-12(9-11(10)2)14-15(6,7)13(3,4)5;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h8,11H,1-7H3;1-9H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride has a molecular weight of 608.91 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3,4-dimethylcyclopenta-1,4-dien-1-yl)oxy-dimethylsilane;dimethylsilylidenezirconium(2+);9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 162064582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).