benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride

C41H44Cl2Zr-2 — CID 87466253

IUPACbenzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C21H25.C13H13.C7H6.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-7-5-3-2-4-6-7;;;/h7-13H,1-6H3;3-7,9-10H,1-2H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQBNIKHWOWFOFME-UHFFFAOYSA-L
MW698.93 g/mol
LogP5.17
Rot. Bonds2

About benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride

benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride (PubChem CID 87466253) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol. Its IUPAC name is benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride.

Molecular Properties

Compound Namebenzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
PubChem CID87466253
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Namebenzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C21H25.C13H13.C7H6.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-7-5-3-2-4-6-7;;;/h7-13H,1-6H3;3-7,9-10H,1-2H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQBNIKHWOWFOFME-UHFFFAOYSA-L
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
The IUPAC name of benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride (CID 87466253) is benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride.
What is the SMILES notation for benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
The canonical SMILES for benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
The InChIKey is QBNIKHWOWFOFME-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H13.C7H6.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-7-5-3-2-4-6-7;;;/h7-13H,1-6H3;3-7,9-10H,1-2H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride?
benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride has a molecular weight of 698.93 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride is sourced from PubChem (CID 87466253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).