3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

C25H29Cl2Zr — CID 174745182

IUPAC3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].[c-]1cc(C2CCCCC2)cc2c1Cc1ccc(C3CCCCC3)cc1-2
InChIInChI=1S/C25H29.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;;;/h11-13,16-19H,1-10,15H2;2*1H;/q-1;;;+3/p-2
InChIKeyNPNNOFVUYAKGKG-UHFFFAOYSA-L
MW491.64 g/mol
LogP1.16
Rot. Bonds2

About 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (PubChem CID 174745182) has the molecular formula C25H29Cl2Zr and a molecular weight of 491.64 g/mol. Its IUPAC name is 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
PubChem CID174745182
Molecular FormulaC25H29Cl2Zr
Molecular Weight491.64 g/mol
Exact Mass489.07
IUPAC Name3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].[c-]1cc(C2CCCCC2)cc2c1Cc1ccc(C3CCCCC3)cc1-2
InChIInChI=1S/C25H29.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;;;/h11-13,16-19H,1-10,15H2;2*1H;/q-1;;;+3/p-2
InChIKeyNPNNOFVUYAKGKG-UHFFFAOYSA-L
XLogP1.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.16
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 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (CID 174745182) is 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is [Cl-].[Cl-].[Zr+3].[c-]1cc(C2CCCCC2)cc2c1Cc1ccc(C3CCCCC3)cc1-2.
What is the InChIKey of 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The InChIKey is NPNNOFVUYAKGKG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H29.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;;;/h11-13,16-19H,1-10,15H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride has a molecular weight of 491.64 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 174745182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).