26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene

C66H32B2N4O2 — CID 168775881

About 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene

26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene (PubChem CID 168775881) has the molecular formula C66H32B2N4O2 and a molecular weight of 934.63 g/mol. Its IUPAC name is 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene.

Molecular Properties

• Compound Name: 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene
• PubChem CID: 168775881
• Molecular Formula: C66H32B2N4O2
• Molecular Weight: 934.63 g/mol
• Exact Mass: 934.27
• IUPAC Name: 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene
• SMILES: c1ccc2c(c1)oc1c2c2c3c4c1c1ccccc1n4-c1cc4c(cc1B3n1c3ccccc3c3cccc-2c31)B1c2c(c3c5ccccc5oc3c3c5ccccc5n-4c23)-c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C66H32B2N4O2/c1-9-27-47-33(15-1)35-21-13-23-41-53-55-39-19-5-11-29-51(39)73-65(55)57-37-17-3-7-25-45(37)69-49-32-50-44(31-43(49)67(59(53)63(57)69)71(47)61(35)41)68-60-54(42-24-14-22-36-34-16-2-10-28-48(34)72(68)62(36)42)56-40-20-6-12-30-52(40)74-66(56)58-38-18-4-8-26-46(38)70(50)64(58)60/h1-32H
• InChIKey: MFCMFMLYSOOHLF-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 46.00 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.63
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene?

The IUPAC name of 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene (CID 168775881) is 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene.

What is the SMILES notation for 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene?

The canonical SMILES for 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene is c1ccc2c(c1)oc1c2c2c3c4c1c1ccccc1n4-c1cc4c(cc1B3n1c3ccccc3c3cccc-2c31)B1c2c(c3c5ccccc5oc3c3c5ccccc5n-4c23)-c2cccc3c4ccccc4n1c23.

What is the InChIKey of 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene?

The InChIKey is MFCMFMLYSOOHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H32B2N4O2/c1-9-27-47-33(15-1)35-21-13-23-41-53-55-39-19-5-11-29-51(39)73-65(55)57-37-17-3-7-25-45(37)69-49-32-50-44(31-43(49)67(59(53)63(57)69)71(47)61(35)41)68-60-54(42-24-14-22-36-34-16-2-10-28-48(34)72(68)62(36)42)56-40-20-6-12-30-52(40)74-66(56)58-38-18-4-8-26-46(38)70(50)64(58)60/h1-32H.

What are the key properties of 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene?

26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene has a molecular weight of 934.63 g/mol, XLogP of 13.79, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 26,48-dioxa-6,35,39,68-tetraza-1,5-diborahenicosacyclo[37.29.2.25,28.16,13.157,61.02,38.04,36.07,12.019,27.020,25.029,34.040,45.046,70.047,55.049,54.056,69.062,67.017,74.018,73.035,72.068,71]tetraheptaconta-2(38),3,7,9,11,13(74),14,16,18(73),19(27),20,22,24,28(72),29,31,33,36,40,42,44,46(70),47(55),49,51,53,56(69),57,59,61(71),62,64,66-tritriacontaene is sourced from PubChem (CID 168775881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).