9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride

C36H38Cl2Zr — CID 173317544

IUPAC9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride
SMILESCCCCC(C1=c2ccccc2=C2C=CC=CC21)C(CCCC)C1c2ccccc2-c2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C36H38.2ClH.Zr/c1-3-5-15-33(35-29-21-11-7-17-25(29)26-18-8-12-22-30(26)35)34(16-6-4-2)36-31-23-13-9-19-27(31)28-20-10-14-24-32(28)36;;;/h7-14,17-24,29,33-34,36H,3-6,15-16H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyBLAPNYNZLLMKRO-UHFFFAOYSA-L
MW632.83 g/mol
LogP2.17
Rot. Bonds9

About 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride

9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173317544) has the molecular formula C36H38Cl2Zr and a molecular weight of 632.83 g/mol. Its IUPAC name is 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride
PubChem CID173317544
Molecular FormulaC36H38Cl2Zr
Molecular Weight632.83 g/mol
Exact Mass630.14
IUPAC Name9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride
SMILESCCCCC(C1=c2ccccc2=C2C=CC=CC21)C(CCCC)C1c2ccccc2-c2ccccc21.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C36H38.2ClH.Zr/c1-3-5-15-33(35-29-21-11-7-17-25(29)26-18-8-12-22-30(26)35)34(16-6-4-2)36-31-23-13-9-19-27(31)28-20-10-14-24-32(28)36;;;/h7-14,17-24,29,33-34,36H,3-6,15-16H2,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyBLAPNYNZLLMKRO-UHFFFAOYSA-L
XLogP2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.83
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride (CID 173317544) is 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride is CCCCC(C1=c2ccccc2=C2C=CC=CC21)C(CCCC)C1c2ccccc2-c2ccccc21.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is BLAPNYNZLLMKRO-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H38.2ClH.Zr/c1-3-5-15-33(35-29-21-11-7-17-25(29)26-18-8-12-22-30(26)35)34(16-6-4-2)36-31-23-13-9-19-27(31)28-20-10-14-24-32(28)36;;;/h7-14,17-24,29,33-34,36H,3-6,15-16H2,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride?
9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 632.83 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(8aH-fluoren-9-yl)decan-5-yl]-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).