benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride

C31H32Cl2Zr-2 — CID 162116349

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride
SMILES[CH-]1CCCC2=C1CC1=C2CCCC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H17.C13H10.C5H5.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h5H,1-4,6-9H2;1-10H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRQFWOZBEZQWUJU-UHFFFAOYSA-L
MW566.73 g/mol
LogP2.16
Rot. Bonds2

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride (PubChem CID 162116349) has the molecular formula C31H32Cl2Zr-2 and a molecular weight of 566.73 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride
PubChem CID162116349
Molecular FormulaC31H32Cl2Zr-2
Molecular Weight566.73 g/mol
Exact Mass564.09
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride
SMILES[CH-]1CCCC2=C1CC1=C2CCCC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H17.C13H10.C5H5.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h5H,1-4,6-9H2;1-10H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRQFWOZBEZQWUJU-UHFFFAOYSA-L
XLogP2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 52.16
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 benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride (CID 162116349) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride is [CH-]1CCCC2=C1CC1=C2CCCC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride?
The InChIKey is RQFWOZBEZQWUJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17.C13H10.C5H5.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h5H,1-4,6-9H2;1-10H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride has a molecular weight of 566.73 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;2,3,4,5,6,7,8,9-octahydro-1H-fluoren-1-ide;dichloride is sourced from PubChem (CID 162116349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).