bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C54H70Cl2Zr-2 — CID 87447991

IUPACbis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.CCC(C)(C)C1=[C-]CC=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C15H14.C10H15.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-4-10(2,3)9-7-5-6-8-9;;;/h14,16-17H,13H2,1-12H3;3-10H,1-2H3;5,7H,4,6H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyUEJSRRGZYDFHFY-UHFFFAOYSA-L
MW881.28 g/mol
LogP8.79
Rot. Bonds4

About bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87447991) has the molecular formula C54H70Cl2Zr-2 and a molecular weight of 881.28 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87447991
Molecular FormulaC54H70Cl2Zr-2
Molecular Weight881.28 g/mol
Exact Mass878.39
IUPAC Namebis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.CCC(C)(C)C1=[C-]CC=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C15H14.C10H15.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-4-10(2,3)9-7-5-6-8-9;;;/h14,16-17H,13H2,1-12H3;3-10H,1-2H3;5,7H,4,6H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyUEJSRRGZYDFHFY-UHFFFAOYSA-L
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.28
LogP ≤ 58.79
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+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-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

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87447991) is bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.CCC(C)(C)C1=[C-]CC=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is UEJSRRGZYDFHFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C15H14.C10H15.2ClH.Zr/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-4-10(2,3)9-7-5-6-8-9;;;/h14,16-17H,13H2,1-12H3;3-10H,1-2H3;5,7H,4,6H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
bis(4-methylphenyl)methylidenezirconium(2+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 881.28 g/mol, XLogP of 8.79, 4 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+);2-(2-methylbutan-2-yl)cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87447991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).