bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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

C65H70Cl2F6Zr-2 — CID 159483922

IUPACbis[4-(trifluoromethyl)phenyl]methylidenezirconium(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
SMILESCCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C39H45.C15H8F6.C11H17.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h13-16,18,20-21H,17H2,1-12H3;1-8H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySBFQPSKGYHBSEO-UHFFFAOYSA-L
MW1127.39 g/mol
LogP12.95
Rot. Bonds5

About bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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

bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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 (PubChem CID 159483922) has the molecular formula C65H70Cl2F6Zr-2 and a molecular weight of 1127.39 g/mol. Its IUPAC name is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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.

Molecular Properties

Compound Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(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
PubChem CID159483922
Molecular FormulaC65H70Cl2F6Zr-2
Molecular Weight1127.39 g/mol
Exact Mass1124.38
IUPAC Namebis[4-(trifluoromethyl)phenyl]methylidenezirconium(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
SMILESCCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C39H45.C15H8F6.C11H17.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h13-16,18,20-21H,17H2,1-12H3;1-8H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySBFQPSKGYHBSEO-UHFFFAOYSA-L
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.39
LogP ≤ 512.95
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+);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
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102668
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159641027
3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride
CID 157264823
CID 159706121
CID 159706121
2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 159624620
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
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161406974
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157482325
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
bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159547236
bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159860332

Frequently Asked Questions

What is the IUPAC name of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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?
The IUPAC name of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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 159483922) is bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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.
What is the SMILES notation for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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?
The canonical SMILES for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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 is CCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.FC(F)(F)c1ccc(C(=[Zr+2])c2ccc(C(F)(F)F)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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?
The InChIKey is SBFQPSKGYHBSEO-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H45.C15H8F6.C11H17.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;16-14(17,18)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h13-16,18,20-21H,17H2,1-12H3;1-8H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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?
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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 has a molecular weight of 1127.39 g/mol, XLogP of 12.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(trifluoromethyl)phenyl]methylidenezirconium(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 is sourced from PubChem (CID 159483922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).