bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride

C53H50Cl4Zr-2 — CID 160534789

IUPACbis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
SMILESCc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C35H37.C13H8Cl2.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h9-16,18,20-21H,17H2,1-8H3;1-8H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyOOWLLSOHDCOHNG-UHFFFAOYSA-L
MW920.02 g/mol
LogP9.13
Rot. Bonds4

About bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride

bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 160534789) has the molecular formula C53H50Cl4Zr-2 and a molecular weight of 920.02 g/mol. Its IUPAC name is bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID160534789
Molecular FormulaC53H50Cl4Zr-2
Molecular Weight920.02 g/mol
Exact Mass916.17
IUPAC Namebis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
SMILESCc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C35H37.C13H8Cl2.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h9-16,18,20-21H,17H2,1-8H3;1-8H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyOOWLLSOHDCOHNG-UHFFFAOYSA-L
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.02
LogP ≤ 59.13
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

bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
CID 157296450
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride
CID 157175894
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 158413996
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87249229
2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 160533646
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dinaphthalen-2-ylmethylidenezirconium(2+);dichloride
CID 160545660
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 159724213
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
CID 162108390
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161220710
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;3-methylbutylidenezirconium(2+);dichloride
CID 159898395
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)
CID 157456635
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;diphenylsilylidenehafnium(2+);dichloride
CID 158610965

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride (CID 160534789) is bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride is Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is OOWLLSOHDCOHNG-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H37.C13H8Cl2.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h9-16,18,20-21H,17H2,1-8H3;1-8H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?
bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 920.02 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 160534789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).