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

C51H48Cl2Zr-2 — CID 175806676

IUPACbis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[Zr+2]=C(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.c1cc[cH-]c1
InChIInChI=1S/C25H18.C21H25.C5H5.2ClH.Zr/c1-3-7-22(8-4-1)24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)23-9-5-2-6-10-23;1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-4-5-3-1;;;/h1-18H;7,9-10,12-13H,11H2,1-6H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyKCUQHCUYEWURGM-UHFFFAOYSA-L
MW823.08 g/mol
LogP7.20
Rot. Bonds4

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

bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 175806676) has the molecular formula C51H48Cl2Zr-2 and a molecular weight of 823.08 g/mol. Its IUPAC name is bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID175806676
Molecular FormulaC51H48Cl2Zr-2
Molecular Weight823.08 g/mol
Exact Mass820.22
IUPAC Namebis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[Zr+2]=C(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.c1cc[cH-]c1
InChIInChI=1S/C25H18.C21H25.C5H5.2ClH.Zr/c1-3-7-22(8-4-1)24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)23-9-5-2-6-10-23;1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-4-5-3-1;;;/h1-18H;7,9-10,12-13H,11H2,1-6H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyKCUQHCUYEWURGM-UHFFFAOYSA-L
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 57.20
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-1,9-dihydrofluoren-1-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 161073857
[(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-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 159333934
bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 162043172
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
CID 162069707
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;silylidenehafnium(2+);dichloride
CID 157326919
CID 172682458
CID 172682458
1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159705917
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 158127527
bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride
CID 157264256
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propylsilylidenezirconium(2+);dichloride
CID 172789683
benzhydrylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene
CID 140511480

Frequently Asked Questions

What is the IUPAC name of bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 175806676) is bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[Zr+2]=C(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.c1cc[cH-]c1.
What is the InChIKey of bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is KCUQHCUYEWURGM-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H18.C21H25.C5H5.2ClH.Zr/c1-3-7-22(8-4-1)24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)23-9-5-2-6-10-23;1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-2-4-5-3-1;;;/h1-18H;7,9-10,12-13H,11H2,1-6H3;1-5H;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 823.08 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 175806676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).