18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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

C70H50B3N5O4 — CID 174163778

About 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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

18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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 (PubChem CID 174163778) has the molecular formula C70H50B3N5O4 and a molecular weight of 1057.64 g/mol. Its IUPAC name is 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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.

Molecular Properties

• Compound Name: 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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
• PubChem CID: 174163778
• Molecular Formula: C70H50B3N5O4
• Molecular Weight: 1057.64 g/mol
• Exact Mass: 1057.41
• IUPAC Name: 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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
• SMILES: CN1c2cc3c(cc2B2c4ccccc4Oc4cc(Oc5ccccc5)cc1c42)B1c2cc4c(cc2N(C)c2cc(Oc5ccccc5)cc(c21)N3C)N(C)c1cc(Oc2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C70H50B3N5O4/c1-74-59-41-57-52(71-50-29-17-19-31-56(50)78(43-21-9-5-10-22-43)65-37-48(35-63(69(65)71)76(57)3)80-45-25-13-7-14-26-45)39-54(59)73-55-40-53-58(42-60(55)75(2)62-34-47(33-61(74)68(62)73)79-44-23-11-6-12-24-44)77(4)64-36-49(81-46-27-15-8-16-28-46)38-67-70(64)72(53)51-30-18-20-32-66(51)82-67/h5-42H,1-4H3
• InChIKey: BVMXPYZFAVKDQO-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 53.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.64
LogP ≤ 5	10.83
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-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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?

The IUPAC name of 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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 (CID 174163778) is 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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.

What is the SMILES notation for 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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?

The canonical SMILES for 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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 is CN1c2cc3c(cc2B2c4ccccc4Oc4cc(Oc5ccccc5)cc1c42)B1c2cc4c(cc2N(C)c2cc(Oc5ccccc5)cc(c21)N3C)N(C)c1cc(Oc2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.

What is the InChIKey of 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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?

The InChIKey is BVMXPYZFAVKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50B3N5O4/c1-74-59-41-57-52(71-50-29-17-19-31-56(50)78(43-21-9-5-10-22-43)65-37-48(35-63(69(65)71)76(57)3)80-45-25-13-7-14-26-45)39-54(59)73-55-40-53-58(42-60(55)75(2)62-34-47(33-61(74)68(62)73)79-44-23-11-6-12-24-44)77(4)64-36-49(81-46-27-15-8-16-28-46)38-67-70(64)72(53)51-30-18-20-32-66(51)82-67/h5-42H,1-4H3.

What are the key properties of 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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?

18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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 has a molecular weight of 1057.64 g/mol, XLogP of 10.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18,22,28,32-tetramethyl-15,25,35-triphenoxy-38-phenyl-12-oxa-18,22,28,32,38-pentaza-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 is sourced from PubChem (CID 174163778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).