3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride

C25H28Cl2Zr — CID 19937883

IUPAC3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1ccccc1C2C1=CC=CC1.C[CH-]C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H21.C3H7.2ClH.Zr/c1-22(2,3)16-12-13-19-20(14-16)17-10-6-7-11-18(17)21(19)15-8-4-5-9-15;1-3-2;;;/h4-8,10-12,14,21H,9H2,1-3H3;3H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJXSYIBZYBAPSAH-UHFFFAOYSA-L
MW490.63 g/mol
LogP1.02
Rot. Bonds1

About 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride

3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride (PubChem CID 19937883) has the molecular formula C25H28Cl2Zr and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride.

Molecular Properties

Compound Name3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride
PubChem CID19937883
Molecular FormulaC25H28Cl2Zr
Molecular Weight490.63 g/mol
Exact Mass488.06
IUPAC Name3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1ccccc1C2C1=CC=CC1.C[CH-]C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C22H21.C3H7.2ClH.Zr/c1-22(2,3)16-12-13-19-20(14-16)17-10-6-7-11-18(17)21(19)15-8-4-5-9-15;1-3-2;;;/h4-8,10-12,14,21H,9H2,1-3H3;3H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJXSYIBZYBAPSAH-UHFFFAOYSA-L
XLogP1.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride?
The IUPAC name of 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride (CID 19937883) is 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride.
What is the SMILES notation for 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride?
The canonical SMILES for 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1ccccc1C2C1=CC=CC1.C[CH-]C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride?
The InChIKey is JXSYIBZYBAPSAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H21.C3H7.2ClH.Zr/c1-22(2,3)16-12-13-19-20(14-16)17-10-6-7-11-18(17)21(19)15-8-4-5-9-15;1-3-2;;;/h4-8,10-12,14,21H,9H2,1-3H3;3H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride?
3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride has a molecular weight of 490.63 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propane;zirconium(4+);dichloride is sourced from PubChem (CID 19937883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).