cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride

C41H46Cl2Zr — CID 89103997

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25.C15H14.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyOAZAWVBJTGJFBZ-UHFFFAOYSA-N
MW700.95 g/mol
LogP11.65
Rot. Bonds4

About cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 89103997) has the molecular formula C41H46Cl2Zr and a molecular weight of 700.95 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID89103997
Molecular FormulaC41H46Cl2Zr
Molecular Weight700.95 g/mol
Exact Mass698.20
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25.C15H14.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyOAZAWVBJTGJFBZ-UHFFFAOYSA-N
XLogP11.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 511.65
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;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
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198
bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89124025
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-methylphenyl)-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 173135092
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
bis(3-iodophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89103982
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;siletan-1-ylidenezirconium(2+)
CID 173272690
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
CID 87161675
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride (CID 89103997) is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is OAZAWVBJTGJFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C15H14.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 700.95 g/mol, XLogP of 11.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 89103997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).