18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine

C₁₀₂H₈₆B₃N₉ — CID 162713731

About 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine

18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine (PubChem CID 162713731) has the molecular formula C₁₀₂H₈₆B₃N₉ and a molecular weight of 1470.31 g/mol. Its IUPAC name is 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine.

Molecular Properties

• Compound Name: 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine
• PubChem CID: 162713731
• Molecular Formula: C₁₀₂H₈₆B₃N₉
• Molecular Weight: 1470.31 g/mol
• Exact Mass: 1469.73
• IUPAC Name: 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine
• SMILES: CC(C)(C)N1c2cc3c(cc2B2c4cc5c(cc4Nc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(C(C)(C)C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3C(C)(C)C
• InChI: InChI=1S/C102H86B3N9/c1-100(2,3)112-89-66-85-81(64-82(89)103-79-54-34-36-56-87(79)110(74-50-30-16-31-51-74)92-59-77(62-95(112)98(92)103)108(70-42-22-12-23-43-70)71-44-24-13-25-45-71)105-84-65-83-90(67-91(84)113(101(4,5)6)94-61-76(58-86(106-85)97(94)105)107(68-38-18-10-19-39-68)69-40-20-11-21-41-69)114(102(7,8)9)96-63-78(109(72-46-26-14-27-47-72)73-48-28-15-29-49-73)60-93-99(96)104(83)80-55-35-37-57-88(80)111(93)75-52-32-17-33-53-75/h10-67,106H,1-9H3
• InChIKey: JEESCERVORKDOO-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 37.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1470.31
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	1
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 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine?

The IUPAC name of 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine (CID 162713731) is 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine.

What is the SMILES notation for 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine?

The canonical SMILES for 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine is CC(C)(C)N1c2cc3c(cc2B2c4cc5c(cc4Nc4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(C(C)(C)C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B5c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3C(C)(C)C.

What is the InChIKey of 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine?

The InChIKey is JEESCERVORKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H86B3N9/c1-100(2,3)112-89-66-85-81(64-82(89)103-79-54-34-36-56-87(79)110(74-50-30-16-31-51-74)92-59-77(62-95(112)98(92)103)108(70-42-22-12-23-43-70)71-44-24-13-25-45-71)105-84-65-83-90(67-91(84)113(101(4,5)6)94-61-76(58-86(106-85)97(94)105)107(68-38-18-10-19-39-68)69-40-20-11-21-41-69)114(102(7,8)9)96-63-78(109(72-46-26-14-27-47-72)73-48-28-15-29-49-73)60-93-99(96)104(83)80-55-35-37-57-88(80)111(93)75-52-32-17-33-53-75/h10-67,106H,1-9H3.

What are the key properties of 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine?

18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine has a molecular weight of 1470.31 g/mol, XLogP of 21.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18,22,32-tritert-butyl-15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-12,18,22,28,32,38-hexaza-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),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene-15,25,35-triamine is sourced from PubChem (CID 162713731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162713731 — identifiers, structure, computed properties (public domain)

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