22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene

C86H78B3N3O4 — CID 169037978

About 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene

22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene (PubChem CID 169037978) has the molecular formula C86H78B3N3O4 and a molecular weight of 1250.02 g/mol. Its IUPAC name is 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene.

Molecular Properties

• Compound Name: 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
• PubChem CID: 169037978
• Molecular Formula: C86H78B3N3O4
• Molecular Weight: 1250.02 g/mol
• Exact Mass: 1249.63
• IUPAC Name: 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
• SMILES: CCCCCCCCc1ccc2c(c1)c1cc(CCCCCCCC)ccc1n2-c1cc2c3c(c1)N(c1cc(C)cc(C)c1)c1cc4c5c(c1B3c1c(cc3c6c1Oc1ccccc1B6c1ccccc1O3)N2c1cc(C)cc(C)c1)Oc1ccccc1B5c1ccccc1O4
• InChI: InChI=1S/C86H78B3N3O4/c1-7-9-11-13-15-17-27-57-37-39-68-62(47-57)63-48-58(28-18-16-14-12-10-8-2)38-40-69(63)90(68)61-49-70-80-71(50-61)92(60-45-55(5)42-56(6)46-60)73-52-79-84-86(96-77-36-26-22-32-67(77)88(84)65-30-20-24-34-75(65)94-79)82(73)89(80)81-72(91(70)59-43-53(3)41-54(4)44-59)51-78-83-85(81)95-76-35-25-21-31-66(76)87(83)64-29-19-23-33-74(64)93-78/h19-26,29-52H,7-18,27-28H2,1-6H3
• InChIKey: KANPEDGWEISCEP-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 48.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.02
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

The IUPAC name of 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene (CID 169037978) is 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene.

What is the SMILES notation for 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

The canonical SMILES for 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene is CCCCCCCCc1ccc2c(c1)c1cc(CCCCCCCC)ccc1n2-c1cc2c3c(c1)N(c1cc(C)cc(C)c1)c1cc4c5c(c1B3c1c(cc3c6c1Oc1ccccc1B6c1ccccc1O3)N2c1cc(C)cc(C)c1)Oc1ccccc1B5c1ccccc1O4.

What is the InChIKey of 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

The InChIKey is KANPEDGWEISCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H78B3N3O4/c1-7-9-11-13-15-17-27-57-37-39-68-62(47-57)63-48-58(28-18-16-14-12-10-8-2)38-40-69(63)90(68)61-49-70-80-71(50-61)92(60-45-55(5)42-56(6)46-60)73-52-79-84-86(96-77-36-26-22-32-67(77)88(84)65-30-20-24-34-75(65)94-79)82(73)89(80)81-72(91(70)59-43-53(3)41-54(4)44-59)51-78-83-85(81)95-76-35-25-21-31-66(76)87(83)64-29-19-23-33-74(64)93-78/h19-26,29-52H,7-18,27-28H2,1-6H3.

What are the key properties of 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene?

22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene has a molecular weight of 1250.02 g/mol, XLogP of 17.36, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene is sourced from PubChem (CID 169037978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).