(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride

About (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride

(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride (PubChem CID 159556899) has the molecular formula C42H54Cl2Zr-2 and a molecular weight of 721.02 g/mol. Its IUPAC name is (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name	(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride
PubChem CID	159556899
Molecular Formula	C42H54Cl2Zr-2
Molecular Weight	721.02 g/mol
Exact Mass	718.27
IUPAC Name	(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride
SMILES	CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1ccc(C=[Zr+2])cc1.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-]
InChI	InChI=1S/C21H25.C11H14.C10H15.2ClH.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;1-9-5-7-10(8-6-9)11(2,3)4;1-7(2)10-6-8(3)5-9(10)4;;;/h7,9-10,12-13H,11H2,1-6H3;1,5-8H,2-4H3;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKey	MRHOBPSTBLMTIM-UHFFFAOYSA-L
XLogP	5.49
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	2
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride?

The IUPAC name of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride (CID 159556899) is (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride.

What is the SMILES notation for (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride?

The canonical SMILES for (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1ccc(C=[Zr+2])cc1.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].

What is the InChIKey of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride?

The InChIKey is MRHOBPSTBLMTIM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H14.C10H15.2ClH.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;1-9-5-7-10(8-6-9)11(2,3)4;1-7(2)10-6-8(3)5-9(10)4;;;/h7,9-10,12-13H,11H2,1-6H3;1,5-8H,2-4H3;5-7H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride?

(4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride has a molecular weight of 721.02 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 159556899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).