bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride

C29H24Cl2Zr-2 — CID 87903678

IUPACbis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].Cc1ccc2c(c1)[C-]=C1C=CC=CC12.Cc1ccc2c(c1)[C-]=C1C=CC=CC12.[Cl-].[Cl-]
InChIInChI=1S/2C14H11.CH2.2ClH.Zr/c2*1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;;;;/h2*2-8,13H,1H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyANDJMISPSGSEDT-UHFFFAOYSA-L
MW534.64 g/mol
LogP0.57
Rot. Bonds

About bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride

bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride (PubChem CID 87903678) has the molecular formula C29H24Cl2Zr-2 and a molecular weight of 534.64 g/mol. Its IUPAC name is bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride
PubChem CID87903678
Molecular FormulaC29H24Cl2Zr-2
Molecular Weight534.64 g/mol
Exact Mass532.03
IUPAC Namebis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].Cc1ccc2c(c1)[C-]=C1C=CC=CC12.Cc1ccc2c(c1)[C-]=C1C=CC=CC12.[Cl-].[Cl-]
InChIInChI=1S/2C14H11.CH2.2ClH.Zr/c2*1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;;;;/h2*2-8,13H,1H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyANDJMISPSGSEDT-UHFFFAOYSA-L
XLogP0.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 50.57
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(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride?
The IUPAC name of bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride (CID 87903678) is bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride?
The canonical SMILES for bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride is C=[Zr+2].Cc1ccc2c(c1)[C-]=C1C=CC=CC12.Cc1ccc2c(c1)[C-]=C1C=CC=CC12.[Cl-].[Cl-].
What is the InChIKey of bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride?
The InChIKey is ANDJMISPSGSEDT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H11.CH2.2ClH.Zr/c2*1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)14;;;;/h2*2-8,13H,1H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride?
bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride has a molecular weight of 534.64 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyl-4a,9-dihydrofluoren-9-ide);methylidenezirconium(2+);dichloride is sourced from PubChem (CID 87903678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).