bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride

C86H98Cl2Zr2 — CID 172822013

IUPACbis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cc1c[cH-]c(C)c1.Cc1c[cH-]c(C)c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cl.Cl
InChIInChI=1S/2C21H25.2C15H14.2C7H9.2ClH.2Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;2*1-6-3-4-7(2)5-6;;;;/h7-10,12H,11H2,1-6H3;7,9-10,12-13H,11H2,1-6H3;2*3-10H,1-2H3;2*3-5H,1-2H3;2*1H;;/q2*-1;;;2*-1;;;2*+2
InChIKeyQOEMQVDMEFYLPK-UHFFFAOYSA-N
MW1385.08 g/mol
LogP23.03
Rot. Bonds4

About bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride

bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride (PubChem CID 172822013) has the molecular formula C86H98Cl2Zr2 and a molecular weight of 1385.08 g/mol. Its IUPAC name is bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride.

Molecular Properties

Compound Namebis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride
PubChem CID172822013
Molecular FormulaC86H98Cl2Zr2
Molecular Weight1385.08 g/mol
Exact Mass1380.51
IUPAC Namebis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cc1c[cH-]c(C)c1.Cc1c[cH-]c(C)c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cl.Cl
InChIInChI=1S/2C21H25.2C15H14.2C7H9.2ClH.2Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;2*1-6-3-4-7(2)5-6;;;;/h7-10,12H,11H2,1-6H3;7,9-10,12-13H,11H2,1-6H3;2*3-10H,1-2H3;2*3-5H,1-2H3;2*1H;;/q2*-1;;;2*-1;;;2*+2
InChIKeyQOEMQVDMEFYLPK-UHFFFAOYSA-N
XLogP23.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001385.08
LogP ≤ 523.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride 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

bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1,3-dimethylcyclopenta-1,3-diene;dichloride
CID 162197369
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161220710
bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride
CID 157264256
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87101614
bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 175806676
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride
CID 159231275
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride
CID 131728643
bis(4-methylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;dichloride
CID 87465177
bis(4-tert-butylphenyl)methylidenezirconium(2+);2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87363714
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
CID 172713577
CID 172682458
CID 172682458

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride?
The IUPAC name of bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride (CID 172822013) is bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride.
What is the SMILES notation for bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride?
The canonical SMILES for bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cc1c[cH-]c(C)c1.Cc1c[cH-]c(C)c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.Cl.Cl.
What is the InChIKey of bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride?
The InChIKey is QOEMQVDMEFYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25.2C15H14.2C7H9.2ClH.2Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;2*1-6-3-4-7(2)5-6;;;;/h7-10,12H,11H2,1-6H3;7,9-10,12-13H,11H2,1-6H3;2*3-10H,1-2H3;2*3-5H,1-2H3;2*1H;;/q2*-1;;;2*-1;;;2*+2.
What are the key properties of bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride?
bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride has a molecular weight of 1385.08 g/mol, XLogP of 23.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-methylphenyl)methylidenezirconium(2+));2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;bis(1,3-dimethylcyclopenta-1,3-diene);dihydrochloride is sourced from PubChem (CID 172822013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).