benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride

C31H24ClZr-3 — CID 159016680

IUPACbenzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
SMILES[Cl-].[Zr]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C5H5.ClH.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;1H;/q-1;;-1;;/p-1
InChIKeyBODVHYNCICSTCM-UHFFFAOYSA-M
MW523.21 g/mol
LogP4.92
Rot. Bonds2

About benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride

benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride (PubChem CID 159016680) has the molecular formula C31H24ClZr-3 and a molecular weight of 523.21 g/mol. Its IUPAC name is benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
PubChem CID159016680
Molecular FormulaC31H24ClZr-3
Molecular Weight523.21 g/mol
Exact Mass521.06
IUPAC Namebenzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride
SMILES[Cl-].[Zr]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C5H5.ClH.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;1H;/q-1;;-1;;/p-1
InChIKeyBODVHYNCICSTCM-UHFFFAOYSA-M
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.21
LogP ≤ 54.92
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;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride?
The IUPAC name of benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride (CID 159016680) is benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride.
What is the SMILES notation for benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride?
The canonical SMILES for benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride is [Cl-].[Zr]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride?
The InChIKey is BODVHYNCICSTCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9.C13H10.C5H5.ClH.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;1H;/q-1;;-1;;/p-1.
What are the key properties of benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride?
benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride has a molecular weight of 523.21 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium;cyclopenta-1,3-diene;9H-fluoren-9-ide;chloride is sourced from PubChem (CID 159016680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).