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

C82H72B3N5O — CID 170544311

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

11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 170544311) has the molecular formula C82H72B3N5O and a molecular weight of 1184.00 g/mol. Its IUPAC name is 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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: 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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: 170544311
• Molecular Formula: C82H72B3N5O
• Molecular Weight: 1184.00 g/mol
• Exact Mass: 1183.65
• IUPAC Name: 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4cc([2H])cc([2H])c4)c4cccc2c43)N(c2cc([2H])cc([2H])c2)c2cc3c4c6c2B5c2ccc(C(C)(C)C)c5c2N6c2c(ccc(C(C)(C)C)c2O5)B4c2ccc(C(C)(C)C)cc2N3c2cc([2H])cc([2H])c2)c1
• InChI: InChI=1S/C82H72B3N5O/c1-79(2,3)49-37-41-58-65(44-49)86(51-26-17-13-18-27-51)63-34-25-35-64-71(63)84(58)61-46-62-68(47-67(61)87(64)52-28-19-14-20-29-52)89(54-32-23-16-24-33-54)70-48-69-72-76-73(70)85(62)60-43-39-56(82(10,11)12)78-75(60)90(76)74-59(42-38-55(77(74)91-78)81(7,8)9)83(72)57-40-36-50(80(4,5)6)45-66(57)88(69)53-30-21-15-22-31-53/h13-48H,1-12H3/i17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: BITGITJBDZMCPR-KBERRJJHSA-N
• XLogP: 15.76
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.00
LogP ≤ 5	15.76
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 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 170544311) is 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4cc([2H])cc([2H])c4)c4cccc2c43)N(c2cc([2H])cc([2H])c2)c2cc3c4c6c2B5c2ccc(C(C)(C)C)c5c2N6c2c(ccc(C(C)(C)C)c2O5)B4c2ccc(C(C)(C)C)cc2N3c2cc([2H])cc([2H])c2)c1.

What is the InChIKey of 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 BITGITJBDZMCPR-KBERRJJHSA-N. The full InChI is InChI=1S/C82H72B3N5O/c1-79(2,3)49-37-41-58-65(44-49)86(51-26-17-13-18-27-51)63-34-25-35-64-71(63)84(58)61-46-62-68(47-67(61)87(64)52-28-19-14-20-29-52)89(54-32-23-16-24-33-54)70-48-69-72-76-73(70)85(62)60-43-39-56(82(10,11)12)78-75(60)90(76)74-59(42-38-55(77(74)91-78)81(7,8)9)83(72)57-40-36-50(80(4,5)6)45-66(57)88(69)53-30-21-15-22-31-53/h13-48H,1-12H3/i17D,18D,19D,20D,21D,22D,23D,24D.

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

11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 1184.00 g/mol, XLogP of 15.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,31,39,43-tetratert-butyl-14,20,24,28-tetrakis(3,5-dideuteriophenyl)-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 170544311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).