cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride

C44H58ClZr-3 — CID 159672332

About cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride

cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride (PubChem CID 159672332) has the molecular formula C44H58ClZr-3 and a molecular weight of 713.63 g/mol. Its IUPAC name is cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride.

Molecular Properties

• Compound Name: cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride
• PubChem CID: 159672332
• Molecular Formula: C44H58ClZr-3
• Molecular Weight: 713.63 g/mol
• Exact Mass: 711.33
• IUPAC Name: cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=CC(C)(C23CC4CC(CC(C4)C2)C3)C=[C-]1.[Cl-].[Zr]=C1CCCCC1
• InChI: InChI=1S/C21H25.C17H23.C6H10.ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-12-3-4-16(2,8-12)17-9-13-5-14(10-17)7-15(6-13)11-17;1-2-4-6-5-3-1;;/h7,9-10,12-13H,11H2,1-6H3;4,8,13-15H,5-7,9-11H2,1-2H3;1-5H2;1H;/q2*-1;;;/p-1
• InChIKey: PIRXVHWWTGSLOZ-UHFFFAOYSA-M
• XLogP: 8.86
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.63
LogP ≤ 5	8.86
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 cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride?

The IUPAC name of cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride (CID 159672332) is cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride.

What is the SMILES notation for cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride?

The canonical SMILES for cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=CC(C)(C23CC4CC(CC(C4)C2)C3)C=[C-]1.[Cl-].[Zr]=C1CCCCC1.

What is the InChIKey of cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride?

The InChIKey is PIRXVHWWTGSLOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25.C17H23.C6H10.ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-12-3-4-16(2,8-12)17-9-13-5-14(10-17)7-15(6-13)11-17;1-2-4-6-5-3-1;;/h7,9-10,12-13H,11H2,1-6H3;4,8,13-15H,5-7,9-11H2,1-2H3;1-5H2;1H;/q2*-1;;;/p-1.

What are the key properties of cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride?

cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride has a molecular weight of 713.63 g/mol, XLogP of 8.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylidenezirconium;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1,3-dimethylcyclopenta-2,4-dien-1-yl)adamantane;chloride is sourced from PubChem (CID 159672332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).