2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride

C55H58Cl2Zr-2 — CID 87215789

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C33H33.C12H10.C10H15.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-10-7-8-11-5-3-4-6-12(11)9-10;1-8-5-6-9(7-8)10(2,3)4;;;/h7-16,18,20-21H,17H2,1-6H3;3-9H,1H3;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySDVFVIYXCNCZSP-UHFFFAOYSA-L
MW881.20 g/mol
LogP8.89
Rot. Bonds3

About 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride

2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride (PubChem CID 87215789) has the molecular formula C55H58Cl2Zr-2 and a molecular weight of 881.20 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride
PubChem CID87215789
Molecular FormulaC55H58Cl2Zr-2
Molecular Weight881.20 g/mol
Exact Mass878.30
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-]
InChIInChI=1S/C33H33.C12H10.C10H15.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-10-7-8-11-5-3-4-6-12(11)9-10;1-8-5-6-9(7-8)10(2,3)4;;;/h7-16,18,20-21H,17H2,1-6H3;3-9H,1H3;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeySDVFVIYXCNCZSP-UHFFFAOYSA-L
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.20
LogP ≤ 58.89
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 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride (CID 87215789) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccc2ccccc2c1.CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].
What is the InChIKey of 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride?
The InChIKey is SDVFVIYXCNCZSP-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H33.C12H10.C10H15.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-10-7-8-11-5-3-4-6-12(11)9-10;1-8-5-6-9(7-8)10(2,3)4;;;/h7-16,18,20-21H,17H2,1-6H3;3-9H,1H3;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride?
2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride has a molecular weight of 881.20 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1-naphthalen-2-ylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87215789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).