carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)

C13H25OZr — CID 22676465

IUPACcarbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CO.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C10H15.CH4O.2CH3.Zr/c1-7-6-10(4,5)9(3)8(7)2;1-2;;;/h1-5H3;2H,1H3;2*1H3;/q-1;;2*-1;+3
InChIKeyAECDFQWAWUUSFS-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.62
Rot. Bonds

About carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)

carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+) (PubChem CID 22676465) has the molecular formula C13H25OZr and a molecular weight of 288.57 g/mol. Its IUPAC name is carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+).

Molecular Properties

Compound Namecarbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)
PubChem CID22676465
Molecular FormulaC13H25OZr
Molecular Weight288.57 g/mol
Exact Mass287.10
IUPAC Namecarbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CO.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C10H15.CH4O.2CH3.Zr/c1-7-6-10(4,5)9(3)8(7)2;1-2;;;/h1-5H3;2H,1H3;2*1H3;/q-1;;2*-1;+3
InChIKeyAECDFQWAWUUSFS-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)?
The IUPAC name of carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+) (CID 22676465) is carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+).
What is the SMILES notation for carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)?
The canonical SMILES for carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+) is CC1=[C-]C(C)(C)C(C)=C1C.CO.[CH3-].[CH3-].[Zr+3].
What is the InChIKey of carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)?
The InChIKey is AECDFQWAWUUSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.CH4O.2CH3.Zr/c1-7-6-10(4,5)9(3)8(7)2;1-2;;;/h1-5H3;2H,1H3;2*1H3;/q-1;;2*-1;+3.
What are the key properties of carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+)?
carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+) has a molecular weight of 288.57 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methanol;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(3+) is sourced from PubChem (CID 22676465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).