benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)

C17H18Zr — CID 141003977

IUPACbenzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
SMILES[CH3-].[Zr+4].[c-]1ccccc1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C6H5.2C5H5.CH3.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;;/h1-5H;2*1-5H;1H3;/q4*-1;+4
InChIKeyKDUXTILHKIEIOZ-UHFFFAOYSA-N
MW313.56 g/mol
LogP4.75
Rot. Bonds

About benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)

benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+) (PubChem CID 141003977) has the molecular formula C17H18Zr and a molecular weight of 313.56 g/mol. Its IUPAC name is benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+).

Molecular Properties

Compound Namebenzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
PubChem CID141003977
Molecular FormulaC17H18Zr
Molecular Weight313.56 g/mol
Exact Mass312.05
IUPAC Namebenzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
SMILES[CH3-].[Zr+4].[c-]1ccccc1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C6H5.2C5H5.CH3.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;;/h1-5H;2*1-5H;1H3;/q4*-1;+4
InChIKeyKDUXTILHKIEIOZ-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.56
LogP ≤ 54.75
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

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benzene;carbanide;zirconium(4+)
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CID 87523951
carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
CID 72747194
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CID 59092745
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CID 172805895
benzene;carbanide;titanium(4+)
CID 23075151
benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)
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CID 87590020
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Frequently Asked Questions

What is the IUPAC name of benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)?
The IUPAC name of benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+) (CID 141003977) is benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+).
What is the SMILES notation for benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)?
The canonical SMILES for benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+) is [CH3-].[Zr+4].[c-]1ccccc1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)?
The InChIKey is KDUXTILHKIEIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.2C5H5.CH3.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;;/h1-5H;2*1-5H;1H3;/q4*-1;+4.
What are the key properties of benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)?
benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+) has a molecular weight of 313.56 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbanide;bis(cyclopenta-1,3-diene);zirconium(4+) is sourced from PubChem (CID 141003977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).