benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride

C39H40Cl2Zr-2 — CID 87111750

IUPACbenzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride
SMILESCCCC1=[C-]C(CCC)C=C1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13.C13H10.C11H17.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-5-10-7-8-11(9-10)6-4-2;;;/h3-9H,1-2H3;1-10H;7-8,10H,3-6H2,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHGQXZYXAYLRRTC-UHFFFAOYSA-L
MW670.88 g/mol
LogP4.64
Rot. Bonds6

About benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride (PubChem CID 87111750) has the molecular formula C39H40Cl2Zr-2 and a molecular weight of 670.88 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride
PubChem CID87111750
Molecular FormulaC39H40Cl2Zr-2
Molecular Weight670.88 g/mol
Exact Mass668.16
IUPAC Namebenzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride
SMILESCCCC1=[C-]C(CCC)C=C1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H13.C13H10.C11H17.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-5-10-7-8-11(9-10)6-4-2;;;/h3-9H,1-2H3;1-10H;7-8,10H,3-6H2,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHGQXZYXAYLRRTC-UHFFFAOYSA-L
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.88
LogP ≤ 54.64
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+);2,7-dimethyl-9H-fluoren-9-ide;1,3-dipropylcyclopenta-1,3-diene;dichloride
CID 87109566
benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
CID 87109660
bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride
CID 23032244
benzhydrylidenezirconium(2+);1,3-dimethylcyclopenta-1,3-diene;2,7-dimethyl-9H-fluoren-9-ide;dichloride
CID 87109932
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride
CID 23032128
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide
CID 173157038
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87215874
bis(benzhydrylidenezirconium(2+));bis(2,7-ditert-butyl-9H-fluoren-9-ide);bis(2-ethylcyclopenta-1,3-diene);dichloride
CID 23032070
benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87464992
bis[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-diphenyl-9H-fluoren-9-ide;dichloride
CID 87215230
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride
CID 87447331

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride (CID 87111750) is benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride is CCCC1=[C-]C(CCC)C=C1.Cc1ccc2c(c1)[cH-]c1cc(C)ccc12.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride?
The InChIKey is HGQXZYXAYLRRTC-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C13H10.C11H17.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-5-10-7-8-11(9-10)6-4-2;;;/h3-9H,1-2H3;1-10H;7-8,10H,3-6H2,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride has a molecular weight of 670.88 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;2,5-dipropylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87111750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).