benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride

C42H46Cl2Zr-2 — CID 87109389

IUPACbenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C8H11.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)8-5-3-4-6-8;;;/h7-13H,1-6H3;1-10H;5-7H,3H2,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQKMDWOYKCGRFTP-UHFFFAOYSA-L
MW712.96 g/mol
LogP5.45
Rot. Bonds3

About benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride (PubChem CID 87109389) has the molecular formula C42H46Cl2Zr-2 and a molecular weight of 712.96 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride
PubChem CID87109389
Molecular FormulaC42H46Cl2Zr-2
Molecular Weight712.96 g/mol
Exact Mass710.20
IUPAC Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C8H11.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)8-5-3-4-6-8;;;/h7-13H,1-6H3;1-10H;5-7H,3H2,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQKMDWOYKCGRFTP-UHFFFAOYSA-L
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.96
LogP ≤ 55.45
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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Related Compounds

benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
CID 87109698
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride
CID 87110292
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;1,2,3-tri(propan-2-yl)cyclopenta-1,3-diene;dichloride
CID 87109410
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
CID 87109458
bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);dichloride
CID 23032086
bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride
CID 23032070
bis(9H-fluoren-9-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(titanium(2+));dichloride
CID 23084331
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
CID 87364227
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 87161565
benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87464992
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride
CID 18365689
benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87109309

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride (CID 87109389) is benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride?
The InChIKey is QKMDWOYKCGRFTP-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C8H11.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-7(2)8-5-3-4-6-8;;;/h7-13H,1-6H3;1-10H;5-7H,3H2,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride has a molecular weight of 712.96 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-propan-2-ylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87109389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).