tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)

C40H56N4Zr — CID 88823474

IUPACtetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)
SMILESCC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.[Zr+4]
InChIInChI=1S/4C10H14N.Zr/c4*1-9(11(2)3)10-7-5-4-6-8-10;/h4*4-7,9H,1-3H3;/q4*-1;+4
InChIKeyATGBRNRRHPVQGX-UHFFFAOYSA-N
MW684.14 g/mol
LogP8.44
Rot. Bonds8

About tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)

tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+) (PubChem CID 88823474) has the molecular formula C40H56N4Zr and a molecular weight of 684.14 g/mol. Its IUPAC name is tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+).

Molecular Properties

Compound Nametetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)
PubChem CID88823474
Molecular FormulaC40H56N4Zr
Molecular Weight684.14 g/mol
Exact Mass682.36
IUPAC Nametetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)
SMILESCC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.[Zr+4]
InChIInChI=1S/4C10H14N.Zr/c4*1-9(11(2)3)10-7-5-4-6-8-10;/h4*4-7,9H,1-3H3;/q4*-1;+4
InChIKeyATGBRNRRHPVQGX-UHFFFAOYSA-N
XLogP8.44
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.14
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tetrakis(N,N-dimethyl-1-phenylethanamine);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

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)?
The IUPAC name of tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+) (CID 88823474) is tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+).
What is the SMILES notation for tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)?
The canonical SMILES for tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+) is CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.CC(c1[c-]cccc1)N(C)C.[Zr+4].
What is the InChIKey of tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)?
The InChIKey is ATGBRNRRHPVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H14N.Zr/c4*1-9(11(2)3)10-7-5-4-6-8-10;/h4*4-7,9H,1-3H3;/q4*-1;+4.
What are the key properties of tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+)?
tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+) has a molecular weight of 684.14 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-dimethyl-1-phenylethanamine);zirconium(4+) is sourced from PubChem (CID 88823474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).