21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene

C118H80B3N3O3 — CID 176858162

About 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene

21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene (PubChem CID 176858162) has the molecular formula C118H80B3N3O3 and a molecular weight of 1620.39 g/mol. Its IUPAC name is 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene.

Molecular Properties

• Compound Name: 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene
• PubChem CID: 176858162
• Molecular Formula: C118H80B3N3O3
• Molecular Weight: 1620.39 g/mol
• Exact Mass: 1619.65
• IUPAC Name: 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c(cc2c3c1Oc1cc(-c5ccccc5)ccc1B3c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1)O4
• InChI: InChI=1S/C118H80B3N3O3/c1-118(2,3)89-71-101-109-102(72-89)124(115-93(83-47-27-11-28-48-83)53-32-54-94(115)84-49-29-12-30-50-84)104-74-108-113-117(111(104)120(109)96-64-58-86(77-37-17-6-18-38-77)68-100(96)123(101)114-91(81-43-23-9-24-44-81)51-31-52-92(114)82-45-25-10-26-46-82)127-106-70-88(79-41-21-8-22-42-79)60-66-98(106)121(113)112-107(125-108)73-103-110-116(112)126-105-69-87(78-39-19-7-20-40-78)59-65-97(105)119(110)95-63-57-85(76-35-15-5-16-36-76)67-99(95)122(103)90-61-55-80(56-62-90)75-33-13-4-14-34-75/h4-74H,1-3H3
• InChIKey: LRNVKHIAQDRPPT-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 37.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1620.39
LogP ≤ 5	25.20
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 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene?

The IUPAC name of 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene (CID 176858162) is 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene.

What is the SMILES notation for 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene?

The canonical SMILES for 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1c(cc2c3c1Oc1cc(-c5ccccc5)ccc1B3c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1)O4.

What is the InChIKey of 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene?

The InChIKey is LRNVKHIAQDRPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H80B3N3O3/c1-118(2,3)89-71-101-109-102(72-89)124(115-93(83-47-27-11-28-48-83)53-32-54-94(115)84-49-29-12-30-50-84)104-74-108-113-117(111(104)120(109)96-64-58-86(77-37-17-6-18-38-77)68-100(96)123(101)114-91(81-43-23-9-24-44-81)51-31-52-92(114)82-45-25-10-26-46-82)127-106-70-88(79-41-21-8-22-42-79)60-66-98(106)121(113)112-107(125-108)73-103-110-116(112)126-105-69-87(78-39-19-7-20-40-78)59-65-97(105)119(110)95-63-57-85(76-35-15-5-16-36-76)67-99(95)122(103)90-61-55-80(56-62-90)75-33-13-4-14-34-75/h4-74H,1-3H3.

What are the key properties of 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene?

21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene has a molecular weight of 1620.39 g/mol, XLogP of 25.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene is sourced from PubChem (CID 176858162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).