benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride

C33H27Cl2Zr- — CID 87161796

IUPACbenzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride
SMILESCCC1=CCC(c2cccc3c2[cH-]c2ccccc23)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17.C13H10.2ClH.Zr/c1-2-14-10-11-16(12-14)18-8-5-9-19-17-7-4-3-6-15(17)13-20(18)19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h3-10,12-13H,2,11H2,1H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyDPTKSIRYCSWCCO-UHFFFAOYSA-L
MW585.71 g/mol
LogP2.65
Rot. Bonds4

About benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride

benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride (PubChem CID 87161796) has the molecular formula C33H27Cl2Zr- and a molecular weight of 585.71 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride
PubChem CID87161796
Molecular FormulaC33H27Cl2Zr-
Molecular Weight585.71 g/mol
Exact Mass583.05
IUPAC Namebenzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride
SMILESCCC1=CCC(c2cccc3c2[cH-]c2ccccc23)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17.C13H10.2ClH.Zr/c1-2-14-10-11-16(12-14)18-8-5-9-19-17-7-4-3-6-15(17)13-20(18)19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h3-10,12-13H,2,11H2,1H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyDPTKSIRYCSWCCO-UHFFFAOYSA-L
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 52.65
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+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride (CID 87161796) is benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride is CCC1=CCC(c2cccc3c2[cH-]c2ccccc23)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride?
The InChIKey is DPTKSIRYCSWCCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17.C13H10.2ClH.Zr/c1-2-14-10-11-16(12-14)18-8-5-9-19-17-7-4-3-6-15(17)13-20(18)19;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h3-10,12-13H,2,11H2,1H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride?
benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride has a molecular weight of 585.71 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);1-(3-ethylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87161796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).