9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride

C28H22Cl2Zr — CID 173217036

IUPAC9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride
SMILESCC(C1=c2ccccc2=C2C=CC=CC21)C1c2ccccc2-c2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C28H22.2ClH.Zr/c1-18(27-23-14-6-2-10-19(23)20-11-3-7-15-24(20)27)28-25-16-8-4-12-21(25)22-13-5-9-17-26(22)28;;;/h2-18,23,28H,1H3;2*1H;/q;;;+2/p-2
InChIKeyGBLFDYYTUQQACB-UHFFFAOYSA-L
MW520.61 g/mol
LogP-0.80
Rot. Bonds2

About 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride

9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173217036) has the molecular formula C28H22Cl2Zr and a molecular weight of 520.61 g/mol. Its IUPAC name is 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride
PubChem CID173217036
Molecular FormulaC28H22Cl2Zr
Molecular Weight520.61 g/mol
Exact Mass518.01
IUPAC Name9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride
SMILESCC(C1=c2ccccc2=C2C=CC=CC21)C1c2ccccc2-c2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C28H22.2ClH.Zr/c1-18(27-23-14-6-2-10-19(23)20-11-3-7-15-24(20)27)28-25-16-8-4-12-21(25)22-13-5-9-17-26(22)28;;;/h2-18,23,28H,1H3;2*1H;/q;;;+2/p-2
InChIKeyGBLFDYYTUQQACB-UHFFFAOYSA-L
XLogP-0.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride (CID 173217036) is 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride is CC(C1=c2ccccc2=C2C=CC=CC21)C1c2ccccc2-c2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is GBLFDYYTUQQACB-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H22.2ClH.Zr/c1-18(27-23-14-6-2-10-19(23)20-11-3-7-15-24(20)27)28-25-16-8-4-12-21(25)22-13-5-9-17-26(22)28;;;/h2-18,23,28H,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride?
9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 520.61 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(8aH-fluoren-9-yl)ethyl]-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173217036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).