9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride

C29H24Cl2Zr — CID 173167014

IUPAC9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride
SMILESC1=CC2=c3ccccc3=C(CCCC3c4ccccc4-c4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H24.2ClH.Zr/c1-5-14-24-20(10-1)21-11-2-6-15-25(21)28(24)18-9-19-29-26-16-7-3-12-22(26)23-13-4-8-17-27(23)29;;;/h1-8,10-17,24,29H,9,18-19H2;2*1H;/q;;;+2/p-2
InChIKeyLBKUSPPGUHYXJI-UHFFFAOYSA-L
MW534.64 g/mol
LogP-0.27
Rot. Bonds4

About 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride

9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173167014) has the molecular formula C29H24Cl2Zr and a molecular weight of 534.64 g/mol. Its IUPAC name is 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride
PubChem CID173167014
Molecular FormulaC29H24Cl2Zr
Molecular Weight534.64 g/mol
Exact Mass532.03
IUPAC Name9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride
SMILESC1=CC2=c3ccccc3=C(CCCC3c4ccccc4-c4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C29H24.2ClH.Zr/c1-5-14-24-20(10-1)21-11-2-6-15-25(21)28(24)18-9-19-29-26-16-7-3-12-22(26)23-13-4-8-17-27(23)29;;;/h1-8,10-17,24,29H,9,18-19H2;2*1H;/q;;;+2/p-2
InChIKeyLBKUSPPGUHYXJI-UHFFFAOYSA-L
XLogP-0.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride (CID 173167014) is 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride is C1=CC2=c3ccccc3=C(CCCC3c4ccccc4-c4ccccc43)C2C=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is LBKUSPPGUHYXJI-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H24.2ClH.Zr/c1-5-14-24-20(10-1)21-11-2-6-15-25(21)28(24)18-9-19-29-26-16-7-3-12-22(26)23-13-4-8-17-27(23)29;;;/h1-8,10-17,24,29H,9,18-19H2;2*1H;/q;;;+2/p-2.
What are the key properties of 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride?
9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 534.64 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(8aH-fluoren-9-yl)propyl]-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173167014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).