3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride

C41H54Cl2Zr-2 — CID 172812875

About 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride

3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride (PubChem CID 172812875) has the molecular formula C41H54Cl2Zr-2 and a molecular weight of 709.01 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
• PubChem CID: 172812875
• Molecular Formula: C41H54Cl2Zr-2
• Molecular Weight: 709.01 g/mol
• Exact Mass: 706.27
• IUPAC Name: 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
• SMILES: C=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cc1cc(C2(C)C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-]
• InChI: InChI=1S/C23H29.C17H23.CH2.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;;;;/h9,12-13H,11H2,1-8H3;3-5,12-13,15-16H,6-10H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: MCZSHSGVXIHZSY-UHFFFAOYSA-L
• XLogP: 4.67
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.01
LogP ≤ 5	4.67
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 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?

The IUPAC name of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride (CID 172812875) is 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride.

What is the SMILES notation for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?

The canonical SMILES for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride is C=[Zr+2].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cc1cc(C2(C)C3CC4CC(C3)CC2C4)c[cH-]1.[Cl-].[Cl-].

What is the InChIKey of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?

The InChIKey is MCZSHSGVXIHZSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C17H23.CH2.2ClH.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;1-11-3-4-14(5-11)17(2)15-7-12-6-13(9-15)10-16(17)8-12;;;;/h9,12-13H,11H2,1-8H3;3-5,12-13,15-16H,6-10H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride?

3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride has a molecular weight of 709.01 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride is sourced from PubChem (CID 172812875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).