14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene

C90H56B3N5O — CID 170544274

About 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene

14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene (PubChem CID 170544274) has the molecular formula C90H56B3N5O and a molecular weight of 1255.91 g/mol. Its IUPAC name is 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene.

Molecular Properties

• Compound Name: 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene
• PubChem CID: 170544274
• Molecular Formula: C90H56B3N5O
• Molecular Weight: 1255.91 g/mol
• Exact Mass: 1255.48
• IUPAC Name: 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene
• SMILES: c1ccc(-c2ccc(N3c4ccccc4B4c5cc6c(cc5N(c5ccc(-c7ccccc7)cc5)c5cccc3c54)N(c3ccc(-c4ccccc4)cc3)c3cc4c5c7c3B6c3cccc6c3N7c3c(cccc3B5c3ccccc3N4c3ccc(-c4ccccc4)cc3)O6)cc2)cc1
• InChI: InChI=1S/C90H56B3N5O/c1-5-20-57(21-6-1)61-38-46-65(47-39-61)94-75-32-15-14-29-70(75)92-73-54-74-80(55-79(73)96(78-35-19-34-77(94)85(78)92)67-50-42-63(43-51-67)59-24-9-3-10-25-59)97(68-52-44-64(45-53-68)60-26-11-4-12-27-60)82-56-81-86-90-87(82)93(74)72-31-18-37-84-89(72)98(90)88-71(30-17-36-83(88)99-84)91(86)69-28-13-16-33-76(69)95(81)66-48-40-62(41-49-66)58-22-7-2-8-23-58/h1-56H
• InChIKey: MJNAGXGZPJRZOG-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.91
LogP ≤ 5	17.24
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 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene?

The IUPAC name of 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene (CID 170544274) is 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene.

What is the SMILES notation for 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene?

The canonical SMILES for 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene is c1ccc(-c2ccc(N3c4ccccc4B4c5cc6c(cc5N(c5ccc(-c7ccccc7)cc5)c5cccc3c54)N(c3ccc(-c4ccccc4)cc3)c3cc4c5c7c3B6c3cccc6c3N7c3c(cccc3B5c3ccccc3N4c3ccc(-c4ccccc4)cc3)O6)cc2)cc1.

What is the InChIKey of 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene?

The InChIKey is MJNAGXGZPJRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56B3N5O/c1-5-20-57(21-6-1)61-38-46-65(47-39-61)94-75-32-15-14-29-70(75)92-73-54-74-80(55-79(73)96(78-35-19-34-77(94)85(78)92)67-50-42-63(43-51-67)59-24-9-3-10-25-59)97(68-52-44-64(45-53-68)60-26-11-4-12-27-60)82-56-81-86-90-87(82)93(74)72-31-18-37-84-89(72)98(90)88-71(30-17-36-83(88)99-84)91(86)69-28-13-16-33-76(69)95(81)66-48-40-62(41-49-66)58-22-7-2-8-23-58/h1-56H.

What are the key properties of 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene?

14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene has a molecular weight of 1255.91 g/mol, XLogP of 17.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14,20,24,28-tetrakis(4-phenylphenyl)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8,10,12,15(51),16,18,21,26,29,31,33,36(50),37,39,42,44,46-henicosaene is sourced from PubChem (CID 170544274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).