1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride

C37H28Cl2Zr — CID 173217023

IUPAC1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride
SMILESC1=CCC(C(c2ccccc2)c2c(-c3ccccc3)ccc3c2Cc2cc(-c4ccccc4)ccc2-3)=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C37H28.2ClH.Zr/c1-4-12-26(13-5-1)30-20-21-32-31(24-30)25-35-34(32)23-22-33(27-14-6-2-7-15-27)37(35)36(29-18-10-11-19-29)28-16-8-3-9-17-28;;;/h1-18,20-24,36H,19,25H2;2*1H;/q;;;+2/p-2
InChIKeyXFFIIYQLJZIRBC-UHFFFAOYSA-L
MW634.76 g/mol
LogP3.62
Rot. Bonds5

About 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride

1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173217023) has the molecular formula C37H28Cl2Zr and a molecular weight of 634.76 g/mol. Its IUPAC name is 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride
PubChem CID173217023
Molecular FormulaC37H28Cl2Zr
Molecular Weight634.76 g/mol
Exact Mass632.06
IUPAC Name1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride
SMILESC1=CCC(C(c2ccccc2)c2c(-c3ccccc3)ccc3c2Cc2cc(-c4ccccc4)ccc2-3)=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C37H28.2ClH.Zr/c1-4-12-26(13-5-1)30-20-21-32-31(24-30)25-35-34(32)23-22-33(27-14-6-2-7-15-27)37(35)36(29-18-10-11-19-29)28-16-8-3-9-17-28;;;/h1-18,20-24,36H,19,25H2;2*1H;/q;;;+2/p-2
InChIKeyXFFIIYQLJZIRBC-UHFFFAOYSA-L
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.76
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride (CID 173217023) is 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride is C1=CCC(C(c2ccccc2)c2c(-c3ccccc3)ccc3c2Cc2cc(-c4ccccc4)ccc2-3)=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is XFFIIYQLJZIRBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H28.2ClH.Zr/c1-4-12-26(13-5-1)30-20-21-32-31(24-30)25-35-34(32)23-22-33(27-14-6-2-7-15-27)37(35)36(29-18-10-11-19-29)28-16-8-3-9-17-28;;;/h1-18,20-24,36H,19,25H2;2*1H;/q;;;+2/p-2.
What are the key properties of 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride?
1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 634.76 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopenta-1,3-dien-1-yl(phenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173217023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).