12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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

C105H69B3F12N6 — CID 162714463

About 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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

12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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 (PubChem CID 162714463) has the molecular formula C105H69B3F12N6 and a molecular weight of 1675.16 g/mol. Its IUPAC name is 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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.

Molecular Properties

• Compound Name: 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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
• PubChem CID: 162714463
• Molecular Formula: C105H69B3F12N6
• Molecular Weight: 1675.16 g/mol
• Exact Mass: 1674.57
• IUPAC Name: 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2c(F)cccc2F)c2cc5c(cc2B4c2ccccc2N3c2c(F)cccc2F)B2c3cc4c(cc3N(c3c(F)cccc3F)c3cc(-c6c(C)cc(C)cc6C)cc(c32)N5c2c(F)cccc2F)N(c2c(F)cccc2F)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2N3c2c(F)cccc2F)c(C)c1
• InChI: InChI=1S/C105H69B3F12N6/c1-52-36-55(4)94(56(5)37-52)61-42-88-97-90(44-61)123(102-74(113)26-16-27-75(102)114)84-50-86-68(48-66(84)106(97)64-20-10-12-34-82(64)121(88)100-70(109)22-14-23-71(100)110)108-69-49-67-85(51-87(69)126(105-80(119)32-19-33-81(105)120)93-47-63(96-59(8)40-54(3)41-60(96)9)46-92(99(93)108)125(86)104-78(117)30-18-31-79(104)118)124(103-76(115)28-17-29-77(103)116)91-45-62(95-57(6)38-53(2)39-58(95)7)43-89-98(91)107(67)65-21-11-13-35-83(65)122(89)101-72(111)24-15-25-73(101)112/h10-51H,1-9H3
• InChIKey: WKMXOPLBNCACRA-UHFFFAOYSA-N
• XLogP: 23.38
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1675.16
LogP ≤ 5	23.38
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 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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?

The IUPAC name of 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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 (CID 162714463) is 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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.

What is the SMILES notation for 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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?

The canonical SMILES for 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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 is Cc1cc(C)c(-c2cc3c4c(c2)N(c2c(F)cccc2F)c2cc5c(cc2B4c2ccccc2N3c2c(F)cccc2F)B2c3cc4c(cc3N(c3c(F)cccc3F)c3cc(-c6c(C)cc(C)cc6C)cc(c32)N5c2c(F)cccc2F)N(c2c(F)cccc2F)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2N3c2c(F)cccc2F)c(C)c1.

What is the InChIKey of 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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?

The InChIKey is WKMXOPLBNCACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H69B3F12N6/c1-52-36-55(4)94(56(5)37-52)61-42-88-97-90(44-61)123(102-74(113)26-16-27-75(102)114)84-50-86-68(48-66(84)106(97)64-20-10-12-34-82(64)121(88)100-70(109)22-14-23-71(100)110)108-69-49-67-85(51-87(69)126(105-80(119)32-19-33-81(105)120)93-47-63(96-59(8)40-54(3)41-60(96)9)46-92(99(93)108)125(86)104-78(117)30-18-31-79(104)118)124(103-76(115)28-17-29-77(103)116)91-45-62(95-57(6)38-53(2)39-58(95)7)43-89-98(91)107(67)65-21-11-13-35-83(65)122(89)101-72(111)24-15-25-73(101)112/h10-51H,1-9H3.

What are the key properties of 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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?

12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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 has a molecular weight of 1675.16 g/mol, XLogP of 23.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(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 is sourced from PubChem (CID 162714463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).