15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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

C126H102B3N9 — CID 162713391

About 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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

15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 162713391) has the molecular formula C126H102B3N9 and a molecular weight of 1774.70 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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: 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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: 162713391
• Molecular Formula: C126H102B3N9
• Molecular Weight: 1774.70 g/mol
• Exact Mass: 1773.85
• IUPAC Name: 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(N(c6ccccc6)c6ccccc6)cc(c32)N4c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2N3c2ccccc2)c(C)c1
• InChI: InChI=1S/C126H102B3N9/c1-79-61-83(5)123(84(6)62-79)135-110-77-112-106(75-104(110)127-102-57-37-39-59-108(102)133(97-53-33-19-34-54-97)114-69-99(71-116(135)120(114)127)130(91-41-21-13-22-42-91)92-43-23-14-24-44-92)129-107-76-105-111(78-113(107)138(126-89(11)67-82(4)68-90(126)12)119-74-101(132(95-49-29-17-30-50-95)96-51-31-18-32-52-96)73-118(122(119)129)137(112)125-87(9)65-81(3)66-88(125)10)136(124-85(7)63-80(2)64-86(124)8)117-72-100(131(93-45-25-15-26-46-93)94-47-27-16-28-48-94)70-115-121(117)128(105)103-58-38-40-60-109(103)134(115)98-55-35-20-36-56-98/h13-78H,1-12H3
• InChIKey: WFYZCWCAGBCLCU-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1774.70
LogP ≤ 5	28.04
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,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 162713391) is 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(N(c6ccccc6)c6ccccc6)cc(c32)N4c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2N3c2ccccc2)c(C)c1.

What is the InChIKey of 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 WFYZCWCAGBCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H102B3N9/c1-79-61-83(5)123(84(6)62-79)135-110-77-112-106(75-104(110)127-102-57-37-39-59-108(102)133(97-53-33-19-34-54-97)114-69-99(71-116(135)120(114)127)130(91-41-21-13-22-42-91)92-43-23-14-24-44-92)129-107-76-105-111(78-113(107)138(126-89(11)67-82(4)68-90(126)12)119-74-101(132(95-49-29-17-30-50-95)96-51-31-18-32-52-96)73-118(122(119)129)137(112)125-87(9)65-81(3)66-88(125)10)136(124-85(7)63-80(2)64-86(124)8)117-72-100(131(93-45-25-15-26-46-93)94-47-27-16-28-48-94)70-115-121(117)128(105)103-58-38-40-60-109(103)134(115)98-55-35-20-36-56-98/h13-78H,1-12H3.

What are the key properties of 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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?

15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 1774.70 g/mol, XLogP of 28.04, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,35-N,35-N,12,38-octakis-phenyl-18,22,28,32-tetrakis(2,4,6-trimethylphenyl)-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 162713391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).