N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine

C28H24I3N3 — CID 122402713

IUPACN-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine
SMILESCCN(CC)/N=N/c1cc(-c2ccc(I)cc2)c(-c2ccc(I)cc2)c(-c2ccc(I)cc2)c1
InChIInChI=1S/C28H24I3N3/c1-3-34(4-2)33-32-25-17-26(19-5-11-22(29)12-6-19)28(21-9-15-24(31)16-10-21)27(18-25)20-7-13-23(30)14-8-20/h5-18H,3-4H2,1-2H3/b33-32+
InChIKeyRXMQDDMRNIIARS-ULIFNZDWSA-N
MW783.23 g/mol
LogP9.84
Rot. Bonds7

About N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine

N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine (PubChem CID 122402713) has the molecular formula C28H24I3N3 and a molecular weight of 783.23 g/mol. Its IUPAC name is N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine
PubChem CID122402713
Molecular FormulaC28H24I3N3
Molecular Weight783.23 g/mol
Exact Mass782.91
IUPAC NameN-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine
SMILESCCN(CC)/N=N/c1cc(-c2ccc(I)cc2)c(-c2ccc(I)cc2)c(-c2ccc(I)cc2)c1
InChIInChI=1S/C28H24I3N3/c1-3-34(4-2)33-32-25-17-26(19-5-11-22(29)12-6-19)28(21-9-15-24(31)16-10-21)27(18-25)20-7-13-23(30)14-8-20/h5-18H,3-4H2,1-2H3/b33-32+
InChIKeyRXMQDDMRNIIARS-ULIFNZDWSA-N
XLogP9.84
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.23
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine 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 N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine (CID 122402713) is N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine is CCN(CC)/N=N/c1cc(-c2ccc(I)cc2)c(-c2ccc(I)cc2)c(-c2ccc(I)cc2)c1.
What is the InChIKey of N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine?
The InChIKey is RXMQDDMRNIIARS-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H24I3N3/c1-3-34(4-2)33-32-25-17-26(19-5-11-22(29)12-6-19)28(21-9-15-24(31)16-10-21)27(18-25)20-7-13-23(30)14-8-20/h5-18H,3-4H2,1-2H3/b33-32+.
What are the key properties of N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine?
N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine has a molecular weight of 783.23 g/mol, XLogP of 9.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3,4,5-tris(4-iodophenyl)phenyl]diazenyl]ethanamine is sourced from PubChem (CID 122402713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).