cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride

C53H54Cl2Zr — CID 87161565

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22.C21H25.C5H5.2ClH.Zr/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h1-20,26-27H;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2
InChIKeyZTKSSCYGJBUZOJ-UHFFFAOYSA-N
MW853.15 g/mol
LogP14.83
Rot. Bonds6

About cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride

cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87161565) has the molecular formula C53H54Cl2Zr and a molecular weight of 853.15 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87161565
Molecular FormulaC53H54Cl2Zr
Molecular Weight853.15 g/mol
Exact Mass850.26
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22.C21H25.C5H5.2ClH.Zr/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h1-20,26-27H;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2
InChIKeyZTKSSCYGJBUZOJ-UHFFFAOYSA-N
XLogP14.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 514.83
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

cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;diphenylsilylidenezirconium(2+);dihydrochloride
CID 87161290
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
CID 173314350
CID 173314350
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
CID 89103873
bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89124025
CID 173314427
CID 173314427
2,7-bis(2-phenylpropan-2-yl)-9H-fluoren-9-ide;cyclopenta-1,3-diene;pentan-3-ylidenetitanium(2+);dichloride
CID 87146350
2-adamantylidenetitanium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87146978
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
bis(4-triethylsilylphenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87270827

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride (CID 87161565) is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is ZTKSSCYGJBUZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22.C21H25.C5H5.2ClH.Zr/c1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h1-20,26-27H;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 853.15 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1,1,3,3-tetraphenylpropan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87161565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).