15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine

C94H62B3F8N9 — CID 174163762

About 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine

15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine (PubChem CID 174163762) has the molecular formula C94H62B3F8N9 and a molecular weight of 1502.01 g/mol. Its IUPAC name is 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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: 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
• PubChem CID: 174163762
• Molecular Formula: C94H62B3F8N9
• Molecular Weight: 1502.01 g/mol
• Exact Mass: 1501.53
• IUPAC Name: 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
• SMILES: CN1c2cc3c(cc2B2c4cc5c(cc4N(C)c4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(C)c1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B5c1ccccc1N2c1c(F)cccc1F)B1c2ccccc2N(c2c(F)cccc2F)c2cc(N(c4ccccc4)c4c(F)cccc4F)cc(c21)N3C
• InChI: InChI=1S/C94H62B3F8N9/c1-106-80-53-78-64(95-62-33-17-19-43-76(62)113(93-72(102)39-23-40-73(93)103)86-49-60(47-84(89(86)95)108(78)3)111(57-29-13-7-14-30-57)91-68(98)35-21-36-69(91)99)51-66(80)97-67-52-65-79(54-81(67)107(2)83-46-59(45-82(106)88(83)97)110(55-25-9-5-10-26-55)56-27-11-6-12-28-56)109(4)85-48-61(112(58-31-15-8-16-32-58)92-70(100)37-22-38-71(92)101)50-87-90(85)96(65)63-34-18-20-44-77(63)114(87)94-74(104)41-24-42-75(94)105/h5-54H,1-4H3
• InChIKey: LSLBUQZPUUFNMS-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1502.01
LogP ≤ 5	18.65
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 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine (CID 174163762) is 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine is CN1c2cc3c(cc2B2c4cc5c(cc4N(C)c4cc(N(c6ccccc6)c6ccccc6)cc1c42)N(C)c1cc(N(c2ccccc2)c2c(F)cccc2F)cc2c1B5c1ccccc1N2c1c(F)cccc1F)B1c2ccccc2N(c2c(F)cccc2F)c2cc(N(c4ccccc4)c4c(F)cccc4F)cc(c21)N3C.

What is the InChIKey of 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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 LSLBUQZPUUFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H62B3F8N9/c1-106-80-53-78-64(95-62-33-17-19-43-76(62)113(93-72(102)39-23-40-73(93)103)86-49-60(47-84(89(86)95)108(78)3)111(57-29-13-7-14-30-57)91-68(98)35-21-36-69(91)99)51-66(80)97-67-52-65-79(54-81(67)107(2)83-46-59(45-82(106)88(83)97)110(55-25-9-5-10-26-55)56-27-11-6-12-28-56)109(4)85-48-61(112(58-31-15-8-16-32-58)92-70(100)37-22-38-71(92)101)50-87-90(85)96(65)63-34-18-20-44-77(63)114(87)94-74(104)41-24-42-75(94)105/h5-54H,1-4H3.

What are the key properties of 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine?

15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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 1502.01 g/mol, XLogP of 18.65, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,35-N,12,38-tetrakis(2,6-difluorophenyl)-18,22,28,32-tetramethyl-15-N,25-N,25-N,35-N-tetraphenyl-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),3,6,8,10,13,15,17(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 174163762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).