21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene

C78H45B3N4O4 — CID 169037973

About 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene

21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene (PubChem CID 169037973) has the molecular formula C78H45B3N4O4 and a molecular weight of 1134.68 g/mol. Its IUPAC name is 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene.

Molecular Properties

• Compound Name: 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene
• PubChem CID: 169037973
• Molecular Formula: C78H45B3N4O4
• Molecular Weight: 1134.68 g/mol
• Exact Mass: 1134.37
• IUPAC Name: 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene
• SMILES: c1ccc(N2c3cccc4c3B(c3c2cc2c5c3Oc3ccccc3B5c3cc5c6ccccc6n(-c6ccccc6)c5cc3O2)c2c(cc3c5c2Oc2ccccc2B5c2cc5c6ccccc6n(-c6ccccc6)c5cc2O3)N4c2ccccc2)cc1
• InChI: InChI=1S/C78H45B3N4O4/c1-5-22-46(23-6-1)82-58-34-17-13-30-50(58)52-40-56-68(42-62(52)82)86-70-44-64-73(77-75(70)79(56)54-32-15-19-38-66(54)88-77)81-72-60(84(64)48-26-9-3-10-27-48)36-21-37-61(72)85(49-28-11-4-12-29-49)65-45-71-76-78(74(65)81)89-67-39-20-16-33-55(67)80(76)57-41-53-51-31-14-18-35-59(51)83(47-24-7-2-8-25-47)63(53)43-69(57)87-71/h1-45H
• InChIKey: HHVZXHNFPQXRRO-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 53.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.68
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene?

The IUPAC name of 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene (CID 169037973) is 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene.

What is the SMILES notation for 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene?

The canonical SMILES for 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene is c1ccc(N2c3cccc4c3B(c3c2cc2c5c3Oc3ccccc3B5c3cc5c6ccccc6n(-c6ccccc6)c5cc3O2)c2c(cc3c5c2Oc2ccccc2B5c2cc5c6ccccc6n(-c6ccccc6)c5cc2O3)N4c2ccccc2)cc1.

What is the InChIKey of 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene?

The InChIKey is HHVZXHNFPQXRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H45B3N4O4/c1-5-22-46(23-6-1)82-58-34-17-13-30-50(58)52-40-56-68(42-62(52)82)86-70-44-64-73(77-75(70)79(56)54-32-15-19-38-66(54)88-77)81-72-60(84(64)48-26-9-3-10-27-48)36-21-37-61(72)85(49-28-11-4-12-29-49)65-45-71-76-78(74(65)81)89-67-39-20-16-33-55(67)80(76)57-41-53-51-31-14-18-35-59(51)83(47-24-7-2-8-25-47)63(53)43-69(57)87-71/h1-45H.

What are the key properties of 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene?

21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene has a molecular weight of 1134.68 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21,29,35,43-tetraphenyl-4,25,39,60-tetraoxa-21,29,35,43-tetraza-1,11,53-triboraheptadecacyclo[32.28.1.13,11.138,53.02,28.05,10.012,24.014,22.015,20.030,63.036,62.040,52.042,50.044,49.054,59.026,65.061,64]pentahexaconta-2,5,7,9,12,14(22),15,17,19,23,26(65),27,30(63),31,33,36,38(64),40,42(50),44,46,48,51,54,56,58,61-heptacosaene is sourced from PubChem (CID 169037973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).