cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride

C49H57Cl2F3Zr-2 — CID 87102078

IUPACcyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Cc1ccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C15H11F3.C5H5.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-11-5-7-12(8-6-11)9-13-3-2-4-14(10-13)15(16,17)18;1-2-4-5-3-1;;;/h13-17H,1-12H3;2-8,10H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJHCCDQPQMRKTOP-UHFFFAOYSA-L
MW865.12 g/mol
LogP8.35
Rot. Bonds2

About cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride

cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87102078) has the molecular formula C49H57Cl2F3Zr-2 and a molecular weight of 865.12 g/mol. Its IUPAC name is cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87102078
Molecular FormulaC49H57Cl2F3Zr-2
Molecular Weight865.12 g/mol
Exact Mass862.28
IUPAC Namecyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Cc1ccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C15H11F3.C5H5.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-11-5-7-12(8-6-11)9-13-3-2-4-14(10-13)15(16,17)18;1-2-4-5-3-1;;;/h13-17H,1-12H3;2-8,10H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyJHCCDQPQMRKTOP-UHFFFAOYSA-L
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.12
LogP ≤ 58.35
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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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride (CID 87102078) is cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Cc1ccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is JHCCDQPQMRKTOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C15H11F3.C5H5.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-11-5-7-12(8-6-11)9-13-3-2-4-14(10-13)15(16,17)18;1-2-4-5-3-1;;;/h13-17H,1-12H3;2-8,10H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 865.12 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87102078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).