18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine

C118H108B3N7O2 — CID 162714130

About 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine

18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine (PubChem CID 162714130) has the molecular formula C118H108B3N7O2 and a molecular weight of 1688.64 g/mol. Its IUPAC name is 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine.

Molecular Properties

• Compound Name: 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
• PubChem CID: 162714130
• Molecular Formula: C118H108B3N7O2
• Molecular Weight: 1688.64 g/mol
• Exact Mass: 1687.88
• IUPAC Name: 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3N(C36CC7CC(CC(C7)C3)C6)c3cc(N(c6ccccc6)c6ccccc6)cc(c32)N5C23CC5CC(CC(C5)C2)C3)N(C23CC5CC(CC(C5)C2)C3)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2O3)cc1
• InChI: InChI=1S/C118H108B3N7O2/c1-7-23-85(24-8-1)122(86-25-9-2-10-26-86)91-51-104-112-105(52-91)126(116-64-76-42-77(65-116)44-78(43-76)66-116)103-60-101-97(120-95-36-20-22-38-109(95)130-111-56-93(124(89-31-15-5-16-32-89)90-33-17-6-18-34-90)54-107(114(111)120)128(101)118-70-82-48-83(71-118)50-84(49-82)72-118)58-99(103)121(112)98-57-96-100(59-102(98)125(104)115-61-73-39-74(62-115)41-75(40-73)63-115)127(117-67-79-45-80(68-117)47-81(46-79)69-117)106-53-92(55-110-113(106)119(96)94-35-19-21-37-108(94)129-110)123(87-27-11-3-12-28-87)88-29-13-4-14-30-88/h1-38,51-60,73-84H,39-50,61-72H2
• InChIKey: OODWFSUMESFFMP-UHFFFAOYSA-N
• XLogP: 23.54
• TPSA: 41.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1688.64
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?

The IUPAC name of 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine (CID 162714130) is 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine.

What is the SMILES notation for 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?

The canonical SMILES for 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3N(C36CC7CC(CC(C7)C3)C6)c3cc(N(c6ccccc6)c6ccccc6)cc(c32)N5C23CC5CC(CC(C5)C2)C3)N(C23CC5CC(CC(C5)C2)C3)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2O3)cc1.

What is the InChIKey of 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?

The InChIKey is OODWFSUMESFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H108B3N7O2/c1-7-23-85(24-8-1)122(86-25-9-2-10-26-86)91-51-104-112-105(52-91)126(116-64-76-42-77(65-116)44-78(43-76)66-116)103-60-101-97(120-95-36-20-22-38-109(95)130-111-56-93(124(89-31-15-5-16-32-89)90-33-17-6-18-34-90)54-107(114(111)120)128(101)118-70-82-48-83(71-118)50-84(49-82)72-118)58-99(103)121(112)98-57-96-100(59-102(98)125(104)115-61-73-39-74(62-115)41-75(40-73)63-115)127(117-67-79-45-80(68-117)47-81(46-79)69-117)106-53-92(55-110-113(106)119(96)94-35-19-21-37-108(94)129-110)123(87-27-11-3-12-28-87)88-29-13-4-14-30-88/h1-38,51-60,73-84H,39-50,61-72H2.

What are the key properties of 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?

18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine has a molecular weight of 1688.64 g/mol, XLogP of 23.54, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18,22,28,32-tetrakis(1-adamantyl)-15-N,15-N,25-N,25-N,35-N,35-N-hexakis-phenyl-12,38-dioxa-18,22,28,32-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine is sourced from PubChem (CID 162714130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).