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

C33H28Cl2Zr-2 — CID 87109309

IUPACbenzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCCC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C7H9.2ClH.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;1-2-7-5-3-4-6-7;;;/h1-9H;1-10H;5-6H,2-3H2,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQBVDXLWMJSNXRH-UHFFFAOYSA-L
MW586.72 g/mol
LogP2.61
Rot. Bonds3

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

benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87109309) has the molecular formula C33H28Cl2Zr-2 and a molecular weight of 586.72 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
PubChem CID87109309
Molecular FormulaC33H28Cl2Zr-2
Molecular Weight586.72 g/mol
Exact Mass584.06
IUPAC Namebenzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCCC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C7H9.2ClH.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;1-2-7-5-3-4-6-7;;;/h1-9H;1-10H;5-6H,2-3H2,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQBVDXLWMJSNXRH-UHFFFAOYSA-L
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
CID 173283921
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
CID 87109698
CID 87140376
CID 87140376
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride
CID 18365689
bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride
CID 22910387
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;1,2,5-triethylcyclopenta-1,3-diene;dichloride
CID 87204911
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride
CID 23032128
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride
CID 87161796
cyclopenta-1,4-dien-1-yl(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87141014
2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide
CID 173282418

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87109309) is benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CCC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The InChIKey is QBVDXLWMJSNXRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C7H9.2ClH.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;1-2-7-5-3-4-6-7;;;/h1-9H;1-10H;5-6H,2-3H2,1H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 586.72 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87109309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).