bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride

C40H42Cl2Zr — CID 159381205

IUPACbis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride
SMILESCc1cc[c-]c2c1-c1ccccc1C2C1CCCCC1.Cc1cc[c-]c2c1-c1ccccc1C2C1CCCCC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H21.2ClH.Zr/c2*1-14-8-7-13-18-19(14)16-11-5-6-12-17(16)20(18)15-9-3-2-4-10-15;;;/h2*5-8,11-12,15,20H,2-4,9-10H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGQKRXOPMQMJCTH-UHFFFAOYSA-L
MW684.91 g/mol
LogP4.98
Rot. Bonds2

About bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride

bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride (PubChem CID 159381205) has the molecular formula C40H42Cl2Zr and a molecular weight of 684.91 g/mol. Its IUPAC name is bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride
PubChem CID159381205
Molecular FormulaC40H42Cl2Zr
Molecular Weight684.91 g/mol
Exact Mass682.17
IUPAC Namebis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride
SMILESCc1cc[c-]c2c1-c1ccccc1C2C1CCCCC1.Cc1cc[c-]c2c1-c1ccccc1C2C1CCCCC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C20H21.2ClH.Zr/c2*1-14-8-7-13-18-19(14)16-11-5-6-12-17(16)20(18)15-9-3-2-4-10-15;;;/h2*5-8,11-12,15,20H,2-4,9-10H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyGQKRXOPMQMJCTH-UHFFFAOYSA-L
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.91
LogP ≤ 54.98
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 bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride?
The IUPAC name of bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride (CID 159381205) is bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride is Cc1cc[c-]c2c1-c1ccccc1C2C1CCCCC1.Cc1cc[c-]c2c1-c1ccccc1C2C1CCCCC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride?
The InChIKey is GQKRXOPMQMJCTH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.2ClH.Zr/c2*1-14-8-7-13-18-19(14)16-11-5-6-12-17(16)20(18)15-9-3-2-4-10-15;;;/h2*5-8,11-12,15,20H,2-4,9-10H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride?
bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride has a molecular weight of 684.91 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-cyclohexyl-4-methyl-1,9-dihydrofluoren-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 159381205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).