cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride

C24H22Br2Cl2Zr-2 — CID 87776287

IUPACcyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride
SMILESBrc1ccc2[cH-]c3ccc(Br)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C13H7Br2.C6H10.C5H5.2ClH.Zr/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)12(8)6-10;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h1-7H;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMNLAHODWAWIKTR-UHFFFAOYSA-L
MW632.38 g/mol
LogP2.22
Rot. Bonds

About cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride

cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride (PubChem CID 87776287) has the molecular formula C24H22Br2Cl2Zr-2 and a molecular weight of 632.38 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride
PubChem CID87776287
Molecular FormulaC24H22Br2Cl2Zr-2
Molecular Weight632.38 g/mol
Exact Mass627.85
IUPAC Namecyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride
SMILESBrc1ccc2[cH-]c3ccc(Br)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C13H7Br2.C6H10.C5H5.2ClH.Zr/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)12(8)6-10;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h1-7H;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMNLAHODWAWIKTR-UHFFFAOYSA-L
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.38
LogP ≤ 52.22
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 cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride (CID 87776287) is cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride is Brc1ccc2[cH-]c3ccc(Br)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride?
The InChIKey is MNLAHODWAWIKTR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H7Br2.C6H10.C5H5.2ClH.Zr/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)12(8)6-10;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h1-7H;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride?
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride has a molecular weight of 632.38 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87776287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).