25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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

C114H56B3F16N9 — CID 162713492

About 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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

25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 162713492) has the molecular formula C114H56B3F16N9 and a molecular weight of 1888.17 g/mol. Its IUPAC name is 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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: 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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: 162713492
• Molecular Formula: C114H56B3F16N9
• Molecular Weight: 1888.17 g/mol
• Exact Mass: 1887.47
• IUPAC Name: 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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: Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4N(c4c(F)cccc4F)c4cc(-n6c7ccccc7c7ccccc76)cc1c42)N(c1c(F)cccc1F)c1cc(-n2c4c(F)cccc4c4cccc(F)c42)cc2c1B5c1ccccc1N2c1c(F)cccc1F)B1c2ccccc2N(c2c(F)cccc2F)c2cc(-n4c5c(F)cccc5c5cccc(F)c54)cc(c21)N3c1c(F)cccc1F
• InChI: InChI=1S/C114H56B3F16N9/c118-72-27-9-21-62-63-22-10-28-73(119)106(63)135(105(62)72)58-49-96-102-100(51-58)139(111-80(126)35-15-36-81(111)127)92-55-94-70(53-68(92)115(102)66-25-3-7-45-90(66)137(96)109-76(122)31-13-32-77(109)123)117-71-54-69-93(56-95(71)142(114-86(132)41-18-42-87(114)133)99-48-57(47-98(104(99)117)141(94)113-84(130)39-17-40-85(113)131)134-88-43-5-1-19-60(88)61-20-2-6-44-89(61)134)140(112-82(128)37-16-38-83(112)129)101-52-59(136-107-64(23-11-29-74(107)120)65-24-12-30-75(121)108(65)136)50-97-103(101)116(69)67-26-4-8-46-91(67)138(97)110-78(124)33-14-34-79(110)125/h1-56H
• InChIKey: DNXNEWKNVSSZMS-UHFFFAOYSA-N
• XLogP: 25.45
• TPSA: 34.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1888.17
LogP ≤ 5	25.45
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 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 162713492) is 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 Fc1cccc(F)c1N1c2cc3c(cc2B2c4cc5c(cc4N(c4c(F)cccc4F)c4cc(-n6c7ccccc7c7ccccc76)cc1c42)N(c1c(F)cccc1F)c1cc(-n2c4c(F)cccc4c4cccc(F)c42)cc2c1B5c1ccccc1N2c1c(F)cccc1F)B1c2ccccc2N(c2c(F)cccc2F)c2cc(-n4c5c(F)cccc5c5cccc(F)c54)cc(c21)N3c1c(F)cccc1F.

What is the InChIKey of 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 DNXNEWKNVSSZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H56B3F16N9/c118-72-27-9-21-62-63-22-10-28-73(119)106(63)135(105(62)72)58-49-96-102-100(51-58)139(111-80(126)35-15-36-81(111)127)92-55-94-70(53-68(92)115(102)66-25-3-7-45-90(66)137(96)109-76(122)31-13-32-77(109)123)117-71-54-69-93(56-95(71)142(114-86(132)41-18-42-87(114)133)99-48-57(47-98(104(99)117)141(94)113-84(130)39-17-40-85(113)131)134-88-43-5-1-19-60(88)61-20-2-6-44-89(61)134)140(112-82(128)37-16-38-83(112)129)101-52-59(136-107-64(23-11-29-74(107)120)65-24-12-30-75(121)108(65)136)50-97-103(101)116(69)67-26-4-8-46-91(67)138(97)110-78(124)33-14-34-79(110)125/h1-56H.

What are the key properties of 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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?

25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 1888.17 g/mol, XLogP of 25.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 25-carbazol-9-yl-15,35-bis(1,8-difluorocarbazol-9-yl)-12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-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 162713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).