benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride

C41H38Cl2Zr-2 — CID 87448541

IUPACbenzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride
SMILESCCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1cc2cc[cH-]c2cc1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17.C13H10.C11H11.2ClH.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-10-4-3-5-11(10)7-9(8)2;;;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyPNGOHOPXQNQKRW-UHFFFAOYSA-L
MW692.89 g/mol
LogP4.82
Rot. Bonds4

About benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride

benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride (PubChem CID 87448541) has the molecular formula C41H38Cl2Zr-2 and a molecular weight of 692.89 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride
PubChem CID87448541
Molecular FormulaC41H38Cl2Zr-2
Molecular Weight692.89 g/mol
Exact Mass690.14
IUPAC Namebenzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride
SMILESCCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1cc2cc[cH-]c2cc1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17.C13H10.C11H11.2ClH.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-10-4-3-5-11(10)7-9(8)2;;;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyPNGOHOPXQNQKRW-UHFFFAOYSA-L
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.89
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride with MolForge

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Related Compounds

benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,7-dimethyl-1H-inden-1-ide;dichloride
CID 173081765
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;2,6-dimethyl-1H-inden-1-ide
CID 173157038
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;5-methyl-1H-inden-1-ide;dichloride
CID 87447331
bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride
CID 23032029
benzhydrylidenezirconium(2+);6,7-dimethyl-1H-inden-1-ide;9H-fluoren-9-ide
CID 173229693
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
bis(benzhydrylidenezirconium(2+));bis(1,2-diethylcyclopenta-1,3-diene);bis(1H-inden-1-ide);dichloride
CID 18355830
bis(5,6-dimethyl-1H-inden-1-ide);zirconium(4+);difluoride
CID 87203270
tetrakis(5,6-dimethyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 22323907
bis(benzhydrylidenezirconium(2+));bis(2,7-dimethyl-9H-fluoren-9-ide);bis(1,2,5-triethylcyclopenta-1,3-diene);dichloride
CID 23032244
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

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride (CID 87448541) is benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride is CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.Cc1cc2cc[cH-]c2cc1C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
The InChIKey is PNGOHOPXQNQKRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C13H10.C11H11.2ClH.Zr/c1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-6-10-4-3-5-11(10)7-9(8)2;;;/h5-11H,3-4H2,1-2H3;1-10H;3-7H,1-2H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride?
benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride has a molecular weight of 692.89 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-diethyl-9H-fluoren-9-ide;5,6-dimethyl-1H-inden-1-ide;dichloride is sourced from PubChem (CID 87448541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).