bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride

C39H40Cl2Zr-2 — CID 157482325

IUPACbis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCCc1cc(C(C)(C)C)c[cH-]1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H14.C13H9.C11H17.2ClH.Zr/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-10H,1-2H3;1-5,7-8H,9H2;6-8H,5H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyOFGQUNGCSDBSHH-UHFFFAOYSA-L
MW670.88 g/mol
LogP3.75
Rot. Bonds3

About bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 157482325) has the molecular formula C39H40Cl2Zr-2 and a molecular weight of 670.88 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
PubChem CID157482325
Molecular FormulaC39H40Cl2Zr-2
Molecular Weight670.88 g/mol
Exact Mass668.16
IUPAC Namebis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCCc1cc(C(C)(C)C)c[cH-]1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H14.C13H9.C11H17.2ClH.Zr/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-10H,1-2H3;1-5,7-8H,9H2;6-8H,5H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyOFGQUNGCSDBSHH-UHFFFAOYSA-L
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.88
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
CID 159674222
bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159860332
benzhydrylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355742
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
CID 162108390
bis(4-chlorophenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159547236
2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
CID 157489061
2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;3-tert-butyl-1-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 159624620
1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
CID 161395430
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159641027
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
CID 158676153

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride (CID 157482325) is bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride is CCc1cc(C(C)(C)C)c[cH-]1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is OFGQUNGCSDBSHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H14.C13H9.C11H17.2ClH.Zr/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-9-6-7-10(8-9)11(2,3)4;;;/h3-10H,1-2H3;1-5,7-8H,9H2;6-8H,5H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 670.88 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 157482325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).