17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene

C94H64B3N5O — CID 170544201

About 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene

17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene (PubChem CID 170544201) has the molecular formula C94H64B3N5O and a molecular weight of 1312.02 g/mol. Its IUPAC name is 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene.

Molecular Properties

• Compound Name: 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene
• PubChem CID: 170544201
• Molecular Formula: C94H64B3N5O
• Molecular Weight: 1312.02 g/mol
• Exact Mass: 1311.54
• IUPAC Name: 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1ccccc1)B1c2ccc(-c3ccccc3)c3c2N2c5c(ccc(-c6ccccc6)c5O3)B3c5ccc(-c6ccccc6)cc5N(c5ccccc5)c5cc(c1c2c53)N4c1ccccc1
• InChI: InChI=1S/C94H64B3N5O/c1-94(2,3)65-54-82-86-83(55-65)100(68-40-24-10-25-41-68)80-57-81-77(56-76(80)96(86)73-49-45-64(60-30-14-5-15-31-60)53-79(73)98(82)66-36-20-8-21-37-66)97-75-51-47-71(62-34-18-7-19-35-62)93-90(75)102-89-74(50-46-70(92(89)103-93)61-32-16-6-17-33-61)95-72-48-44-63(59-28-12-4-13-29-59)52-78(72)99(67-38-22-9-23-39-67)84-58-85(88(97)91(102)87(84)95)101(81)69-42-26-11-27-43-69/h4-58H,1-3H3
• InChIKey: IWPAXDOQOQJLCY-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1312.02
LogP ≤ 5	18.54
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 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene?

The IUPAC name of 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene (CID 170544201) is 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene.

What is the SMILES notation for 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene?

The canonical SMILES for 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccc(-c3ccccc3)cc1N2c1ccccc1)B1c2ccc(-c3ccccc3)c3c2N2c5c(ccc(-c6ccccc6)c5O3)B3c5ccc(-c6ccccc6)cc5N(c5ccccc5)c5cc(c1c2c53)N4c1ccccc1.

What is the InChIKey of 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene?

The InChIKey is IWPAXDOQOQJLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H64B3N5O/c1-94(2,3)65-54-82-86-83(55-65)100(68-40-24-10-25-41-68)80-57-81-77(56-76(80)96(86)73-49-45-64(60-30-14-5-15-31-60)53-79(73)98(82)66-36-20-8-21-37-66)97-75-51-47-71(62-34-18-7-19-35-62)93-90(75)102-89-74(50-46-70(92(89)103-93)61-32-16-6-17-33-61)95-72-48-44-63(59-28-12-4-13-29-59)52-78(72)99(67-38-22-9-23-39-67)84-58-85(88(97)91(102)87(84)95)101(81)69-42-26-11-27-43-69/h4-58H,1-3H3.

What are the key properties of 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene?

17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene has a molecular weight of 1312.02 g/mol, XLogP of 18.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-11,14,20,24,28,31,39,43-octakis-phenyl-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(13),9,11,15(51),16,18,21,26,29(34),30,32,36(50),37,39,42,44,46-henicosaene is sourced from PubChem (CID 170544201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).