bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride

C74H56Cl2Zr2-2 — CID 22910387

IUPACbis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride
SMILES[C-]1=CC(c2ccccc2)=CC1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C13H10.2C11H9.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)11-8-4-5-9-11;;;;/h2*1-9H;2*1-10H;2*1-3,6-9H,4H2;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyKNNIGKQIQXRXKP-UHFFFAOYSA-L
MW1198.62 g/mol
LogP12.70
Rot. Bonds6

About bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride

bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride (PubChem CID 22910387) has the molecular formula C74H56Cl2Zr2-2 and a molecular weight of 1198.62 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride.

Molecular Properties

Compound Namebis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride
PubChem CID22910387
Molecular FormulaC74H56Cl2Zr2-2
Molecular Weight1198.62 g/mol
Exact Mass1194.19
IUPAC Namebis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride
SMILES[C-]1=CC(c2ccccc2)=CC1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C13H10.2C11H9.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)11-8-4-5-9-11;;;;/h2*1-9H;2*1-10H;2*1-3,6-9H,4H2;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2
InChIKeyKNNIGKQIQXRXKP-UHFFFAOYSA-L
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.62
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride with MolForge

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Related Compounds

bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-methylcyclopenta-1,3-diene);difluoride
CID 18365689
benzhydrylidenezirconium(2+);2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87109309
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
CID 23363370
cyclopenta-1,4-dien-1-ylbenzene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dichloride
CID 87443751
bis(cyclopenta-1,4-dien-1-ylbenzene);propan-2-ylidenetitanium(2+);dichloride
CID 22467766
cyclopenta-1,4-dien-1-yl(trimethyl)silane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87141014
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-propan-2-ylcyclopenta-1,3-diene;dichloride
CID 87109389
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
CID 87109698
benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
CID 173283921

Frequently Asked Questions

What is the IUPAC name of bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride?
The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride (CID 22910387) is bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride.
What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride?
The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride is [C-]1=CC(c2ccccc2)=CC1.[C-]1=CC(c2ccccc2)=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride?
The InChIKey is KNNIGKQIQXRXKP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C13H10.2C11H9.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)11-8-4-5-9-11;;;;/h2*1-9H;2*1-10H;2*1-3,6-9H,4H2;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride?
bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride has a molecular weight of 1198.62 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzhydrylidenezirconium(2+));bis(cyclopenta-1,4-dien-1-ylbenzene);bis(9H-fluoren-9-ide);dichloride is sourced from PubChem (CID 22910387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).