1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride

C20H20Cl2Zr — CID 173337763

IUPAC1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride
SMILESC1=CCC(CCc2cccc3c2Cc2ccccc2-3)=C1.Cl.Cl.[Zr]
InChIInChI=1S/C20H18.2ClH.Zr/c1-2-7-15(6-1)12-13-16-9-5-11-19-18-10-4-3-8-17(18)14-20(16)19;;;/h1-6,8-11H,7,12-14H2;2*1H;
InChIKeyXTQBJXSWSRVUIK-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.92
Rot. Bonds3

About 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride

1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride (PubChem CID 173337763) has the molecular formula C20H20Cl2Zr and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride.

Molecular Properties

Compound Name1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride
PubChem CID173337763
Molecular FormulaC20H20Cl2Zr
Molecular Weight422.51 g/mol
Exact Mass420.00
IUPAC Name1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride
SMILESC1=CCC(CCc2cccc3c2Cc2ccccc2-3)=C1.Cl.Cl.[Zr]
InChIInChI=1S/C20H18.2ClH.Zr/c1-2-7-15(6-1)12-13-16-9-5-11-19-18-10-4-3-8-17(18)14-20(16)19;;;/h1-6,8-11H,7,12-14H2;2*1H;
InChIKeyXTQBJXSWSRVUIK-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;dichlorozirconium
CID 140968929
ethane;1-ethyl-9H-fluorene;propane
CID 167686584
2-cyclopenta-1,3-dien-1-yl-1-propyl-9H-fluorene
CID 21254346
1-(2-methylpropyl)-9H-fluorene
CID 87557268
5-(9H-fluoren-1-yl)pentane-1-thiol
CID 141354890
butane;9H-fluorene;1-hexyl-9H-fluorene;zirconium
CID 173317551
2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride
CID 19935980
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
1-(4,4,4-trifluorobutyl)-9H-fluorene
CID 157441303
1-(2-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene
CID 12744927
S-ethyl 2-(9H-fluoren-1-yl)ethanethioate
CID 172829129
2-[3-(9H-fluoren-1-yl)propanoyloxy]ethyl 3-(9H-fluoren-1-yl)propanoate
CID 160987584

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride?
The IUPAC name of 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride (CID 173337763) is 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride.
What is the SMILES notation for 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride?
The canonical SMILES for 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride is C1=CCC(CCc2cccc3c2Cc2ccccc2-3)=C1.Cl.Cl.[Zr].
What is the InChIKey of 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride?
The InChIKey is XTQBJXSWSRVUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.2ClH.Zr/c1-2-7-15(6-1)12-13-16-9-5-11-19-18-10-4-3-8-17(18)14-20(16)19;;;/h1-6,8-11H,7,12-14H2;2*1H;.
What are the key properties of 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride?
1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride has a molecular weight of 422.51 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride is sourced from PubChem (CID 173337763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).