14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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

C90H56B3N5O — CID 170544292

About 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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

14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 170544292) has the molecular formula C90H56B3N5O and a molecular weight of 1263.96 g/mol. Its IUPAC name is 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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: 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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: 170544292
• Molecular Formula: C90H56B3N5O
• Molecular Weight: 1263.96 g/mol
• Exact Mass: 1263.53
• IUPAC Name: 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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: [2H]c1cc([2H])cc(N2c3cc(-c4ccccc4)ccc3B3c4cc5c(cc4N(c4cc([2H])cc([2H])c4)c4cccc2c43)N(c2cc([2H])cc([2H])c2)c2cc3c4c6c2B5c2ccc(-c5ccccc5)c5c2N6c2c(ccc(-c6ccccc6)c2O5)B4c2ccc(-c4ccccc4)cc2N3c2cc([2H])cc([2H])c2)c1
• InChI: InChI=1S/C90H56B3N5O/c1-9-26-57(27-10-1)61-45-49-70-77(52-61)94(63-34-17-5-18-35-63)75-42-25-43-76-83(75)92(70)73-54-74-80(55-79(73)95(76)64-36-19-6-20-37-64)97(66-40-23-8-24-41-66)82-56-81-84-88-85(82)93(74)72-51-47-68(60-32-15-4-16-33-60)90-87(72)98(88)86-71(50-46-67(89(86)99-90)59-30-13-3-14-31-59)91(84)69-48-44-62(58-28-11-2-12-29-58)53-78(69)96(81)65-38-21-7-22-39-65/h1-56H/i17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: CUPHSOLJTAPCDQ-KBERRJJHSA-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	1263.96
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(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 170544292) is 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 [2H]c1cc([2H])cc(N2c3cc(-c4ccccc4)ccc3B3c4cc5c(cc4N(c4cc([2H])cc([2H])c4)c4cccc2c43)N(c2cc([2H])cc([2H])c2)c2cc3c4c6c2B5c2ccc(-c5ccccc5)c5c2N6c2c(ccc(-c6ccccc6)c2O5)B4c2ccc(-c4ccccc4)cc2N3c2cc([2H])cc([2H])c2)c1.

What is the InChIKey of 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 CUPHSOLJTAPCDQ-KBERRJJHSA-N. The full InChI is InChI=1S/C90H56B3N5O/c1-9-26-57(27-10-1)61-45-49-70-77(52-61)94(63-34-17-5-18-35-63)75-42-25-43-76-83(75)92(70)73-54-74-80(55-79(73)95(76)64-36-19-6-20-37-64)97(66-40-23-8-24-41-66)82-56-81-84-88-85(82)93(74)72-51-47-68(60-32-15-4-16-33-60)90-87(72)98(88)86-71(50-46-67(89(86)99-90)59-30-13-3-14-31-59)91(84)69-48-44-62(58-28-11-2-12-29-58)53-78(69)96(81)65-38-21-7-22-39-65/h1-56H/i17D,18D,19D,20D,21D,22D,23D,24D.

What are the key properties of 14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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?

14,20,24,28-tetrakis(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 1263.96 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(3,5-dideuteriophenyl)-11,31,39,43-tetraphenyl-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 170544292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).