bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride

C34H34Cl2Zr2 — CID 23032029

IUPACbis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride
SMILESCCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C17H17.2ClH.2Zr/c2*1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;;;;/h2*5-11H,3-4H2,1-2H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyNEPQGARXRVHIOM-UHFFFAOYSA-L
MW696.00 g/mol
LogP3.68
Rot. Bonds4

About bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride

bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride (PubChem CID 23032029) has the molecular formula C34H34Cl2Zr2 and a molecular weight of 696.00 g/mol. Its IUPAC name is bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride
PubChem CID23032029
Molecular FormulaC34H34Cl2Zr2
Molecular Weight696.00 g/mol
Exact Mass692.01
IUPAC Namebis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride
SMILESCCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C17H17.2ClH.2Zr/c2*1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;;;;/h2*5-11H,3-4H2,1-2H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeyNEPQGARXRVHIOM-UHFFFAOYSA-L
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.00
LogP ≤ 53.68
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(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride?
The IUPAC name of bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride (CID 23032029) is bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride is CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.CCc1ccc2c(c1)[cH-]c1cc(CC)ccc12.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride?
The InChIKey is NEPQGARXRVHIOM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H17.2ClH.2Zr/c2*1-3-12-5-7-16-14(9-12)11-15-10-13(4-2)6-8-17(15)16;;;;/h2*5-11H,3-4H2,1-2H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride?
bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride has a molecular weight of 696.00 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-diethyl-9H-fluoren-9-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 23032029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).