15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene

C87H73B3N2O4 — CID 162713684

About 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene

15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 162713684) has the molecular formula C87H73B3N2O4 and a molecular weight of 1242.99 g/mol. Its IUPAC name is 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 162713684
• Molecular Formula: C87H73B3N2O4
• Molecular Weight: 1242.99 g/mol
• Exact Mass: 1242.58
• IUPAC Name: 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3Oc3cc(-c6c(C)cc(C)cc6C)cc(c32)N5c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2O3)c(C)c1
• InChI: InChI=1S/C87H73B3N2O4/c1-44-24-49(6)80(50(7)25-44)59-34-70-83-76(36-59)93-72-22-18-16-20-62(72)88(83)64-40-67-75(42-68(64)91(70)86-55(12)30-47(4)31-56(86)13)95-77-37-60(81-51(8)26-45(2)27-52(81)9)35-71-84(77)90(67)65-41-66-74(43-69(65)92(71)87-57(14)32-48(5)33-58(87)15)96-79-39-61(82-53(10)28-46(3)29-54(82)11)38-78-85(79)89(66)63-21-17-19-23-73(63)94-78/h16-43H,1-15H3
• InChIKey: SAOVROXXCSIRBA-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.99
LogP ≤ 5	16.85
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 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 162713684) is 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene is Cc1cc(C)c(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3Oc3cc(-c6c(C)cc(C)cc6C)cc(c32)N5c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2O3)c(C)c1.

What is the InChIKey of 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is SAOVROXXCSIRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H73B3N2O4/c1-44-24-49(6)80(50(7)25-44)59-34-70-83-76(36-59)93-72-22-18-16-20-62(72)88(83)64-40-67-75(42-68(64)91(70)86-55(12)30-47(4)31-56(86)13)95-77-37-60(81-51(8)26-45(2)27-52(81)9)35-71-84(77)90(67)65-41-66-74(43-69(65)92(71)87-57(14)32-48(5)33-58(87)15)96-79-39-61(82-53(10)28-46(3)29-54(82)11)38-78-85(79)89(66)63-21-17-19-23-73(63)94-78/h16-43H,1-15H3.

What are the key properties of 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene?

15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 1242.99 g/mol, XLogP of 16.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(51),14,16,19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 162713684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).