cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride

C28H24Cl2O2Zr — CID 172725766

IUPACcyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride
SMILESCl.Cl.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Zr+4].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H5O.C5H5.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h1-7H;2*1-5H;1-5H;2*1H;/q4*-1;;;+4
InChIKeyMXAOWJNLKFXGLK-UHFFFAOYSA-N
MW554.63 g/mol
LogP7.09
Rot. Bonds2

About cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride

cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride (PubChem CID 172725766) has the molecular formula C28H24Cl2O2Zr and a molecular weight of 554.63 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride
PubChem CID172725766
Molecular FormulaC28H24Cl2O2Zr
Molecular Weight554.63 g/mol
Exact Mass552.02
IUPAC Namecyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride
SMILESCl.Cl.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Zr+4].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.2C7H5O.C5H5.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h1-7H;2*1-5H;1-5H;2*1H;/q4*-1;;;+4
InChIKeyMXAOWJNLKFXGLK-UHFFFAOYSA-N
XLogP7.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+)
CID 175934824
cyclopenta-1,3-diene;1H-inden-1-ide;titanium(2+)
CID 154419987
cyclopenta-1,3-diene;ethane;1H-inden-1-ide;phenylmethylidenesilane;zirconium(4+)
CID 151237628
carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;iron
CID 176655072
carbanide;cyclopenta-1,3-diene;1H-inden-1-ide;titanium(4+)
CID 15303001
carbanide;cyclopenta-1,3-diene;hafnium(4+);1H-inden-1-ide
CID 148548337
cyclopenta-1,3-diene;difluorozirconium(2+);1H-inden-1-ide
CID 141083945
cyclopenta-1,3-diene;dichlorozirconium(2+);1H-inden-1-ide
CID 15397844
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
carbon monoxide;cyclopenta-1,3-diene;iron(6+);phenylmethanone
CID 11986665
ethane;bis(1H-inden-1-ide);phenylmethylidenesilane;zirconium(4+)
CID 150561415

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride (CID 172725766) is cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride is Cl.Cl.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Zr+4].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride?
The InChIKey is MXAOWJNLKFXGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7.2C7H5O.C5H5.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;2*8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;;;/h1-7H;2*1-5H;1-5H;2*1H;/q4*-1;;;+4.
What are the key properties of cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride?
cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride has a molecular weight of 554.63 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1H-inden-1-ide;phenylmethanone;zirconium(4+);dihydrochloride is sourced from PubChem (CID 172725766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).