benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C51H60Cl2Zr-4 — CID 87215724

IUPACbenzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].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.[CH3-].[c-]1ccccc1
InChIInChI=1S/C33H33.C10H15.C6H5.CH3.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-2-4-6-5-3-1;;;;;/h7-16,18,20-21H,17H2,1-6H3;6-8H,1-4H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyNJGLHXXGWNRZLJ-UHFFFAOYSA-N
MW835.17 g/mol
LogP14.70
Rot. Bonds2

About benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87215724) has the molecular formula C51H60Cl2Zr-4 and a molecular weight of 835.17 g/mol. Its IUPAC name is benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebenzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87215724
Molecular FormulaC51H60Cl2Zr-4
Molecular Weight835.17 g/mol
Exact Mass832.31
IUPAC Namebenzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].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.[CH3-].[c-]1ccccc1
InChIInChI=1S/C33H33.C10H15.C6H5.CH3.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-2-4-6-5-3-1;;;;;/h7-16,18,20-21H,17H2,1-6H3;6-8H,1-4H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyNJGLHXXGWNRZLJ-UHFFFAOYSA-N
XLogP14.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.17
LogP ≤ 514.70
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 benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87215724) is benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].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.[CH3-].[c-]1ccccc1.
What is the InChIKey of benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is NJGLHXXGWNRZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C10H15.C6H5.CH3.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-2-4-6-5-3-1;;;;;/h7-16,18,20-21H,17H2,1-6H3;6-8H,1-4H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 835.17 g/mol, XLogP of 14.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).