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

C72H120N4+4 — CID 70694114

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
SMILESc1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C72H120N4/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/q+4
InChIKeyUNPXPYAFQYMYTJ-UHFFFAOYSA-N
MW1041.78 g/mol
LogP19.29
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

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 (PubChem CID 70694114) has the molecular formula C72H120N4+4 and a molecular weight of 1041.78 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.

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
PubChem CID70694114
Molecular FormulaC72H120N4+4
Molecular Weight1041.78 g/mol
Exact Mass1040.95
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
SMILESc1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C72H120N4/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/q+4
InChIKeyUNPXPYAFQYMYTJ-UHFFFAOYSA-N
XLogP19.29
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.78
LogP ≤ 519.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 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?
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 (CID 70694114) 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.
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?
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 is 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?
The InChIKey is UNPXPYAFQYMYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H120N4/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/q+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?
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 has a molecular weight of 1041.78 g/mol, XLogP of 19.29, 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 is sourced from PubChem (CID 70694114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).