(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride

C31H32Cl2F3SiZr-3 — CID 87629834

IUPAC(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride
SMILESC=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cc[c-]cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H17Si.C7H4F3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;8-7(9,10)6-4-2-1-3-5-6;;;;/h1-9H;7-8H,1-5H3;2-5H;1H2;2*1H;/q3*-1;;;;+2/p-2
InChIKeyZWPWMDLMUCPODE-UHFFFAOYSA-L
MW651.81 g/mol
LogP3.38
Rot. Bonds1

About (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride

(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride (PubChem CID 87629834) has the molecular formula C31H32Cl2F3SiZr-3 and a molecular weight of 651.81 g/mol. Its IUPAC name is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride.

Molecular Properties

Compound Name(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride
PubChem CID87629834
Molecular FormulaC31H32Cl2F3SiZr-3
Molecular Weight651.81 g/mol
Exact Mass649.07
IUPAC Name(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride
SMILESC=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cc[c-]cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H17Si.C7H4F3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;8-7(9,10)6-4-2-1-3-5-6;;;;/h1-9H;7-8H,1-5H3;2-5H;1H2;2*1H;/q3*-1;;;;+2/p-2
InChIKeyZWPWMDLMUCPODE-UHFFFAOYSA-L
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride?
The IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride (CID 87629834) is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride.
What is the SMILES notation for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride?
The canonical SMILES for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride is C=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cc[c-]cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride?
The InChIKey is ZWPWMDLMUCPODE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H17Si.C7H4F3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;8-7(9,10)6-4-2-1-3-5-6;;;;/h1-9H;7-8H,1-5H3;2-5H;1H2;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride?
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride has a molecular weight of 651.81 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;methylidenezirconium(2+);trifluoromethylbenzene;dichloride is sourced from PubChem (CID 87629834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).