benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride

C37H36Cl2Zr-2 — CID 87204911

IUPACbenzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride
SMILESCCC1=C(CC)C(CC)[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C11H17.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-9-7-8-10(5-2)11(9)6-3;;;/h1-9H;1-10H;7,10H,4-6H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCTFVLYGOPYBVIB-UHFFFAOYSA-L
MW642.83 g/mol
LogP4.02
Rot. Bonds5

About benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride (PubChem CID 87204911) has the molecular formula C37H36Cl2Zr-2 and a molecular weight of 642.83 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride
PubChem CID87204911
Molecular FormulaC37H36Cl2Zr-2
Molecular Weight642.83 g/mol
Exact Mass640.13
IUPAC Namebenzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride
SMILESCCC1=C(CC)C(CC)[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C11H17.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-9-7-8-10(5-2)11(9)6-3;;;/h1-9H;1-10H;7,10H,4-6H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCTFVLYGOPYBVIB-UHFFFAOYSA-L
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.83
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;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

bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride
CID 23032244
benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87109309
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride
CID 18365689
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride
CID 172770329
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride
CID 23032128
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
CID 87109698
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride
CID 22910387
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87215874
benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87464992
benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
CID 173283921

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride (CID 87204911) is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride is CCC1=C(CC)C(CC)[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride?
The InChIKey is CTFVLYGOPYBVIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C11H17.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-4-9-7-8-10(5-2)11(9)6-3;;;/h1-9H;1-10H;7,10H,4-6H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride has a molecular weight of 642.83 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87204911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).