benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride

C36H28Cl2Zr-2 — CID 87447331

IUPACbenzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride
SMILESCc1ccc2[cH-]ccc2c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C10H9.2ClH.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;1-8-5-6-9-3-2-4-10(9)7-8;;;/h1-9H;1-10H;2-7H,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZNRKJQDYKVVWEG-UHFFFAOYSA-L
MW622.75 g/mol
LogP3.39
Rot. Bonds2

About benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride

benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride (PubChem CID 87447331) has the molecular formula C36H28Cl2Zr-2 and a molecular weight of 622.75 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride
PubChem CID87447331
Molecular FormulaC36H28Cl2Zr-2
Molecular Weight622.75 g/mol
Exact Mass620.06
IUPAC Namebenzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride
SMILESCc1ccc2[cH-]ccc2c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C10H9.2ClH.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;1-8-5-6-9-3-2-4-10(9)7-8;;;/h1-9H;1-10H;2-7H,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZNRKJQDYKVVWEG-UHFFFAOYSA-L
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.75
LogP ≤ 53.39
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(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide
CID 173229693
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride
CID 87448541
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride
CID 172770329
tris(5-methyl-1H-inden-1-ide);tris(titanium(2+));trichloride
CID 19696946
benzhydrylidene(dichloro)zirconium;2,7-dimethyl-9H-fluoren-9-ide;1H-inden-1-ide
CID 173081411
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2-methyl-1H-inden-1-ide;dichloride
CID 161242255
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide
CID 173157038
CID 173309893
CID 173309893
CID 173309894
CID 173309894
benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
CID 87109660
benzhydrylidenezirconium(2+);1,3-dimethylcyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide;dichloride
CID 87109932

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride (CID 87447331) is benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride is Cc1ccc2[cH-]ccc2c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride?
The InChIKey is ZNRKJQDYKVVWEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C10H9.2ClH.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;1-8-5-6-9-3-2-4-10(9)7-8;;;/h1-9H;1-10H;2-7H,1H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride?
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride has a molecular weight of 622.75 g/mol, XLogP of 3.39, 2 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;5-methyl-1H-inden-1-ide;dichloride is sourced from PubChem (CID 87447331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).