1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide

C54H90I3N3 — CID 56935788

IUPAC1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide
SMILES[I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C54H90N3.3HI/c1-4-10-16-22-28-37-52-40-34-47-56(49-52)44-32-26-20-14-8-3-6-12-18-24-30-39-54-42-36-48-57(51-54)45-33-27-21-15-9-2-5-11-17-23-29-38-53-41-35-46-55(50-53)43-31-25-19-13-7-1;;;/h34-36,40-42,46-51H,1-33,37-39,43-45H2;3*1H/q+3;;;/p-3
InChIKeyBIIBCBUWSMIWFO-UHFFFAOYSA-K
MW1162.05 g/mol
LogP5.48
Rot. Bonds

About 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide

1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide (PubChem CID 56935788) has the molecular formula C54H90I3N3 and a molecular weight of 1162.05 g/mol. Its IUPAC name is 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide.

Molecular Properties

Compound Name1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide
PubChem CID56935788
Molecular FormulaC54H90I3N3
Molecular Weight1162.05 g/mol
Exact Mass1161.43
IUPAC Name1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide
SMILES[I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C54H90N3.3HI/c1-4-10-16-22-28-37-52-40-34-47-56(49-52)44-32-26-20-14-8-3-6-12-18-24-30-39-54-42-36-48-57(51-54)45-33-27-21-15-9-2-5-11-17-23-29-38-53-41-35-46-55(50-53)43-31-25-19-13-7-1;;;/h34-36,40-42,46-51H,1-33,37-39,43-45H2;3*1H/q+3;;;/p-3
InChIKeyBIIBCBUWSMIWFO-UHFFFAOYSA-K
XLogP5.48
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.05
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide 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

Paraquat dichloride
CID 15938
Paraquat
CID 15939
Anabaseine
CID 18985
4,4'-Bipyridine
CID 11107
3-Phenylpyridine
CID 13886
2,3'-Bipyridine
CID 11389
1,3-Bis(4-pyridyl)propane
CID 87019
1-Methyl-4-phenylpyridinium
CID 39484
Miripirium chloride
CID 17671
1,10-Bis(pyridinium)-decane dibromide
CID 201563
3-Benzhydrylpyridine
CID 77251
Miripirium
CID 17672

Frequently Asked Questions

What is the IUPAC name of 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide?
The IUPAC name of 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide (CID 56935788) is 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide.
What is the SMILES notation for 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide?
The canonical SMILES for 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide is [I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2.
What is the InChIKey of 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide?
The InChIKey is BIIBCBUWSMIWFO-UHFFFAOYSA-K. The full InChI is InChI=1S/C54H90N3.3HI/c1-4-10-16-22-28-37-52-40-34-47-56(49-52)44-32-26-20-14-8-3-6-12-18-24-30-39-54-42-36-48-57(51-54)45-33-27-21-15-9-2-5-11-17-23-29-38-53-41-35-46-55(50-53)43-31-25-19-13-7-1;;;/h34-36,40-42,46-51H,1-33,37-39,43-45H2;3*1H/q+3;;;/p-3.
What are the key properties of 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide?
1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide has a molecular weight of 1162.05 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19,37-triazoniatetracyclo[49.3.1.115,19.133,37]heptapentaconta-1(54),15(57),16,18,33(56),34,36,51(55),52-nonaene triiodide is sourced from PubChem (CID 56935788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).