methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)

C31H41Zr+ — CID 23228926

IUPACmethanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)
SMILESCC1C(C)C(C)C(C)C1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C10H20.3C7H7.Zr/c1-6-7(2)9(4)10(5)8(6)3;3*1-7-5-3-2-4-6-7;/h6-10H,1-5H3;3*2-6H,1H2;/q;3*-1;+4
InChIKeyJBYSKQHXPSJLAH-UHFFFAOYSA-N
MW504.89 g/mol
LogP8.78
Rot. Bonds

About methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)

methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+) (PubChem CID 23228926) has the molecular formula C31H41Zr+ and a molecular weight of 504.89 g/mol. Its IUPAC name is methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+).

Molecular Properties

Compound Namemethanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)
PubChem CID23228926
Molecular FormulaC31H41Zr+
Molecular Weight504.89 g/mol
Exact Mass503.22
IUPAC Namemethanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)
SMILESCC1C(C)C(C)C(C)C1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4]
InChIInChI=1S/C10H20.3C7H7.Zr/c1-6-7(2)9(4)10(5)8(6)3;3*1-7-5-3-2-4-6-7;/h6-10H,1-5H3;3*2-6H,1H2;/q;3*-1;+4
InChIKeyJBYSKQHXPSJLAH-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanidylbenzene;zinc
CID 57471618
methanidylbenzene;uranium(2+)
CID 20736562
hafnium;methanidylbenzene
CID 57417385
fluoromethane;methanidylbenzene;yttrium
CID 160646799
magnesium;methanidylbenzene;hydrochloride
CID 175590637
iron;methanidylbenzene;hydrate
CID 174771538
carbanide;methanidylbenzene;molybdenum(2+)
CID 150166404
CID 172832210
CID 172832210
methanidylbenzene;propane;ytterbium(2+)
CID 59074963
CID 11037808
CID 11037808
magnesium;methanidylbenzene;methanol;hydrobromide
CID 173082711
magnesium;azane;methanidylbenzene;chloride
CID 172690401

Frequently Asked Questions

What is the IUPAC name of methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)?
The IUPAC name of methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+) (CID 23228926) is methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+).
What is the SMILES notation for methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)?
The canonical SMILES for methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+) is CC1C(C)C(C)C(C)C1C.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].
What is the InChIKey of methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)?
The InChIKey is JBYSKQHXPSJLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.3C7H7.Zr/c1-6-7(2)9(4)10(5)8(6)3;3*1-7-5-3-2-4-6-7;/h6-10H,1-5H3;3*2-6H,1H2;/q;3*-1;+4.
What are the key properties of methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+)?
methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+) has a molecular weight of 504.89 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methanidylbenzene;1,2,3,4,5-pentamethylcyclopentane;zirconium(4+) is sourced from PubChem (CID 23228926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).