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

C40H30Cl2Zr — CID 173317651

IUPAC9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride
SMILESC1=CC2=c3ccccc3=C(C(c3ccccc3)C(c3ccccc3)C3c4ccccc4-c4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C40H30.2ClH.Zr/c1-3-15-27(16-4-1)37(39-33-23-11-7-19-29(33)30-20-8-12-24-34(30)39)38(28-17-5-2-6-18-28)40-35-25-13-9-21-31(35)32-22-10-14-26-36(32)40;;;/h1-26,33,37-38,40H;2*1H;/q;;;+2/p-2
InChIKeyXZQYNCHILCNUSI-UHFFFAOYSA-L
MW672.81 g/mol
LogP2.13
Rot. Bonds5

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

9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173317651) has the molecular formula C40H30Cl2Zr and a molecular weight of 672.81 g/mol. Its IUPAC name is 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride
PubChem CID173317651
Molecular FormulaC40H30Cl2Zr
Molecular Weight672.81 g/mol
Exact Mass670.08
IUPAC Name9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride
SMILESC1=CC2=c3ccccc3=C(C(c3ccccc3)C(c3ccccc3)C3c4ccccc4-c4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C40H30.2ClH.Zr/c1-3-15-27(16-4-1)37(39-33-23-11-7-19-29(33)30-20-8-12-24-34(30)39)38(28-17-5-2-6-18-28)40-35-25-13-9-21-31(35)32-22-10-14-26-36(32)40;;;/h1-26,33,37-38,40H;2*1H;/q;;;+2/p-2
InChIKeyXZQYNCHILCNUSI-UHFFFAOYSA-L
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.81
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride (CID 173317651) is 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride is C1=CC2=c3ccccc3=C(C(c3ccccc3)C(c3ccccc3)C3c4ccccc4-c4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is XZQYNCHILCNUSI-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H30.2ClH.Zr/c1-3-15-27(16-4-1)37(39-33-23-11-7-19-29(33)30-20-8-12-24-34(30)39)38(28-17-5-2-6-18-28)40-35-25-13-9-21-31(35)32-22-10-14-26-36(32)40;;;/h1-26,33,37-38,40H;2*1H;/q;;;+2/p-2.
What are the key properties of 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride?
9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 672.81 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(8aH-fluoren-9-yl)-1,2-diphenylethyl]-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173317651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).