cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride

C35H30Cl2Zr-2 — CID 87775262

IUPACcyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CC1.[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2
InChIInChI=1S/C27H21.C5H5.C3H4.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-24-19-25-14-12-23(18-27(25)26(24)17-22)16-21-9-5-2-6-10-21;1-2-4-5-3-1;1-2-3-1;;;/h1-13,17-18H,15-16,19H2;1-3H,4H2;1-2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPKOMTKLEQBWMOQ-UHFFFAOYSA-L
MW612.76 g/mol
LogP2.05
Rot. Bonds4

About cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride

cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87775262) has the molecular formula C35H30Cl2Zr-2 and a molecular weight of 612.76 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87775262
Molecular FormulaC35H30Cl2Zr-2
Molecular Weight612.76 g/mol
Exact Mass610.08
IUPAC Namecyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CC1.[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2
InChIInChI=1S/C27H21.C5H5.C3H4.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-24-19-25-14-12-23(18-27(25)26(24)17-22)16-21-9-5-2-6-10-21;1-2-4-5-3-1;1-2-3-1;;;/h1-13,17-18H,15-16,19H2;1-3H,4H2;1-2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPKOMTKLEQBWMOQ-UHFFFAOYSA-L
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 52.05
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 cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87775262) is cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CC1.[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2.
What is the InChIKey of cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is PKOMTKLEQBWMOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21.C5H5.C3H4.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-24-19-25-14-12-23(18-27(25)26(24)17-22)16-21-9-5-2-6-10-21;1-2-4-5-3-1;1-2-3-1;;;/h1-13,17-18H,15-16,19H2;1-3H,4H2;1-2H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 612.76 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87775262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).