1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide

C72H120I4N4 — CID 70694113

IUPAC1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide
SMILES[I-].[I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C72H120N4.4HI/c1-5-13-21-29-37-49-69-53-45-62-74(65-69)58-42-34-26-18-10-3-7-15-23-31-39-51-71-55-47-64-76(67-71)60-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-75(68-72)59-43-35-27-19-11-2-6-14-22-30-38-50-70-54-46-61-73(66-70)57-41-33-25-17-9-1;;;;/h45-48,53-56,61-68H,1-44,49-52,57-60H2;4*1H/q+4;;;;/p-4
InChIKeyGUEJBIOVYAKMHF-UHFFFAOYSA-J
MW1549.40 g/mol
LogP7.30
Rot. Bonds

About 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide

1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide (PubChem CID 70694113) has the molecular formula C72H120I4N4 and a molecular weight of 1549.40 g/mol. Its IUPAC name is 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide.

Molecular Properties

Compound Name1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide
PubChem CID70694113
Molecular FormulaC72H120I4N4
Molecular Weight1549.40 g/mol
Exact Mass1548.57
IUPAC Name1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide
SMILES[I-].[I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C72H120N4.4HI/c1-5-13-21-29-37-49-69-53-45-62-74(65-69)58-42-34-26-18-10-3-7-15-23-31-39-51-71-55-47-64-76(67-71)60-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-75(68-72)59-43-35-27-19-11-2-6-14-22-30-38-50-70-54-46-61-73(66-70)57-41-33-25-17-9-1;;;;/h45-48,53-56,61-68H,1-44,49-52,57-60H2;4*1H/q+4;;;;/p-4
InChIKeyGUEJBIOVYAKMHF-UHFFFAOYSA-J
XLogP7.30
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001549.40
LogP ≤ 57.30
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 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide?
The IUPAC name of 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide (CID 70694113) is 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide.
What is the SMILES notation for 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide?
The canonical SMILES for 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide is [I-].[I-].[I-].[I-].c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2.
What is the InChIKey of 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide?
The InChIKey is GUEJBIOVYAKMHF-UHFFFAOYSA-J. The full InChI is InChI=1S/C72H120N4.4HI/c1-5-13-21-29-37-49-69-53-45-62-74(65-69)58-42-34-26-18-10-3-7-15-23-31-39-51-71-55-47-64-76(67-71)60-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-75(68-72)59-43-35-27-19-11-2-6-14-22-30-38-50-70-54-46-61-73(66-70)57-41-33-25-17-9-1;;;;/h45-48,53-56,61-68H,1-44,49-52,57-60H2;4*1H/q+4;;;;/p-4.
What are the key properties of 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide?
1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide has a molecular weight of 1549.40 g/mol, XLogP of 7.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19,37,55-tetrazoniapentacyclo[67.3.1.115,19.133,37.151,55]hexaheptaconta-1(72),15(76),16,18,33(75),34,36,51(74),52,54,69(73),70-dodecaene tetraiodide is sourced from PubChem (CID 70694113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).