benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride

C31H26Cl2Zr — CID 172770329

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride
SMILESCl.Cl.[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.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;;;/h1-9H;1-10H;1-5H;2*1H;/q-1;;-1;;;+2
InChIKeyZURUIFPUOCSGKF-UHFFFAOYSA-N
MW560.68 g/mol
LogP8.76
Rot. Bonds2

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride (PubChem CID 172770329) has the molecular formula C31H26Cl2Zr and a molecular weight of 560.68 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride
PubChem CID172770329
Molecular FormulaC31H26Cl2Zr
Molecular Weight560.68 g/mol
Exact Mass558.05
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride
SMILESCl.Cl.[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.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;;;/h1-9H;1-10H;1-5H;2*1H;/q-1;;-1;;;+2
InChIKeyZURUIFPUOCSGKF-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 58.76
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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Related Compounds

3-Methylcholanthrene
CID 1674
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158
Benzo(J)Fluoranthene
CID 9152
Benzo(a)fluoranthene
CID 9146
1,2-Dihydrobenz(j)aceanthrylene
CID 10176
Benzo(ghi)fluoranthene
CID 9144
4H-Cyclopenta(def)chrysene
CID 67458
o-Quaterphenyl
CID 12549
Rubicene
CID 67454
9,9-Diphenylfluorene
CID 413569

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride (CID 172770329) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride is Cl.Cl.[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride?
The InChIKey is ZURUIFPUOCSGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.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;;;/h1-9H;1-10H;1-5H;2*1H;/q-1;;-1;;;+2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dihydrochloride has a molecular weight of 560.68 g/mol, XLogP of 8.76, 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;9H-fluoren-9-ide;dihydrochloride is sourced from PubChem (CID 172770329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).