21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene

C78H41BN2O2 — CID 176875812

About 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene

21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene (PubChem CID 176875812) has the molecular formula C78H41BN2O2 and a molecular weight of 1049.01 g/mol. Its IUPAC name is 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene.

Molecular Properties

• Compound Name: 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene
• PubChem CID: 176875812
• Molecular Formula: C78H41BN2O2
• Molecular Weight: 1049.01 g/mol
• Exact Mass: 1048.33
• IUPAC Name: 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene
• SMILES: c1cc2c3c(c1)-n1c4c(cc(-c5ccc6c(c5)oc5ccccc56)cc4c4ccc5c6ccccc6c6ccccc6c5c41)B3c1cc3c4ccccc4c4ccccc4c3c3c4cc(-c5ccc6c(c5)oc5ccccc56)ccc4n-2c13
• InChI: InChI=1S/C78H41BN2O2/c1-3-18-50-46(14-1)49-17-6-8-23-57(49)73-58(50)33-34-59-61-37-45(44-29-32-55-53-21-10-12-27-69(53)83-71(55)40-44)38-63-76(61)81(77(59)73)67-25-13-24-66-75(67)79(63)64-41-60-51-19-4-2-15-47(51)48-16-5-7-22-56(48)72(60)74-62-36-42(30-35-65(62)80(66)78(64)74)43-28-31-54-52-20-9-11-26-68(52)82-70(54)39-43/h1-41H
• InChIKey: IGEYJGHIJXWJKU-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.01
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene?

The IUPAC name of 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene (CID 176875812) is 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene.

What is the SMILES notation for 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene?

The canonical SMILES for 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene is c1cc2c3c(c1)-n1c4c(cc(-c5ccc6c(c5)oc5ccccc56)cc4c4ccc5c6ccccc6c6ccccc6c5c41)B3c1cc3c4ccccc4c4ccccc4c3c3c4cc(-c5ccc6c(c5)oc5ccccc56)ccc4n-2c13.

What is the InChIKey of 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene?

The InChIKey is IGEYJGHIJXWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H41BN2O2/c1-3-18-50-46(14-1)49-17-6-8-23-57(49)73-58(50)33-34-59-61-37-45(44-29-32-55-53-21-10-12-27-69(53)83-71(55)40-44)38-63-76(61)81(77(59)73)67-25-13-24-66-75(67)79(63)64-41-60-51-19-4-2-15-47(51)48-16-5-7-22-56(48)72(60)74-62-36-42(30-35-65(62)80(66)78(64)74)43-28-31-54-52-20-9-11-26-68(52)82-70(54)39-43/h1-41H.

What are the key properties of 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene?

21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene has a molecular weight of 1049.01 g/mol, XLogP of 19.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,52-di(dibenzofuran-3-yl)-25,31-diaza-1-borapentadecacyclo[28.24.1.12,18.131,50.04,17.05,10.011,16.019,24.026,55.032,49.033,46.034,39.040,45.025,57.054,56]heptapentaconta-2,4(17),5,7,9,11,13,15,18(57),19(24),20,22,26(55),27,29,32(49),33(46),34,36,38,40,42,44,47,50(56),51,53-heptacosaene is sourced from PubChem (CID 176875812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).