tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)

C60H92Ti — CID 173443489

IUPACtetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)
SMILES[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[Ti+4]
InChIInChI=1S/4C15H23.Ti/c4*1-6-12-10-11(5)13(7-2)15(9-4)14(12)8-3;/h4*10H,5-9H2,1-4H3;/q4*-1;+4
InChIKeyJTCGBIUETPVGJN-UHFFFAOYSA-N
MW861.26 g/mol
LogP16.47
Rot. Bonds16

About tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)

tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+) (PubChem CID 173443489) has the molecular formula C60H92Ti and a molecular weight of 861.26 g/mol. Its IUPAC name is tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+).

Molecular Properties

Compound Nametetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)
PubChem CID173443489
Molecular FormulaC60H92Ti
Molecular Weight861.26 g/mol
Exact Mass860.67
IUPAC Nametetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)
SMILES[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[Ti+4]
InChIInChI=1S/4C15H23.Ti/c4*1-6-12-10-11(5)13(7-2)15(9-4)14(12)8-3;/h4*10H,5-9H2,1-4H3;/q4*-1;+4
InChIKeyJTCGBIUETPVGJN-UHFFFAOYSA-N
XLogP16.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.26
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(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(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)?
The IUPAC name of tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+) (CID 173443489) is tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+).
What is the SMILES notation for tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)?
The canonical SMILES for tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+) is [CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[CH2-]c1cc(CC)c(CC)c(CC)c1CC.[Ti+4].
What is the InChIKey of tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)?
The InChIKey is JTCGBIUETPVGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H23.Ti/c4*1-6-12-10-11(5)13(7-2)15(9-4)14(12)8-3;/h4*10H,5-9H2,1-4H3;/q4*-1;+4.
What are the key properties of tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+)?
tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+) has a molecular weight of 861.26 g/mol, XLogP of 16.47, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,2,3,4-tetraethyl-5-methanidylbenzene);titanium(4+) is sourced from PubChem (CID 173443489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).