benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium

C43H58Zr-4 — CID 140525328

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

benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium (PubChem CID 140525328) has the molecular formula C43H58Zr-4 and a molecular weight of 666.16 g/mol. Its IUPAC name is benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium.

Molecular Properties

• Compound Name: benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
• PubChem CID: 140525328
• Molecular Formula: C43H58Zr-4
• Molecular Weight: 666.16 g/mol
• Exact Mass: 664.36
• IUPAC Name: benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
• SMILES: C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[CH3-].[c-]1ccccc1
• InChI: InChI=1S/C23H29.C12H19.C6H5.CH3.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-4-6-5-3-1;;;/h9,12-13H,11H2,1-8H3;8-10H,5-6H2,1-4H3;1-5H;1H3;1H2;/q4*-1
• InChIKey: ABRDEWILKJKCJK-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.16
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?

The IUPAC name of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium (CID 140525328) is benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium.

What is the SMILES notation for benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?

The canonical SMILES for benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium is C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[CH3-].[c-]1ccccc1.

What is the InChIKey of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?

The InChIKey is ABRDEWILKJKCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C12H19.C6H5.CH3.CH2.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-4-6-5-3-1;;;/h9,12-13H,11H2,1-8H3;8-10H,5-6H2,1-4H3;1-5H;1H3;1H2;/q4*-1;;.

What are the key properties of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium?

benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium has a molecular weight of 666.16 g/mol, XLogP of 11.92, 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-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium is sourced from PubChem (CID 140525328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).