2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C26H34Cl2Zr-4 — CID 87364075

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[CH3-].[CH3-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.2CH3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;;;;/h1-5,7-8H,9H2;6-8H,1-4H3;2*1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyCFQNXZPOBUIXHS-UHFFFAOYSA-N
MW508.69 g/mol
LogP7.74
Rot. Bonds

About 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87364075) has the molecular formula C26H34Cl2Zr-4 and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87364075
Molecular FormulaC26H34Cl2Zr-4
Molecular Weight508.69 g/mol
Exact Mass506.11
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[CH3-].[CH3-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.2CH3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;;;;/h1-5,7-8H,9H2;6-8H,1-4H3;2*1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyCFQNXZPOBUIXHS-UHFFFAOYSA-N
XLogP7.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 57.74
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;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87364075) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[CH3-].[CH3-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is CFQNXZPOBUIXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C10H15.2CH3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;;;;/h1-5,7-8H,9H2;6-8H,1-4H3;2*1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 508.69 g/mol, XLogP of 7.74, 0 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;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87364075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).