2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene

C116H60F20N8 — CID 162415868

About 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene

2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene (PubChem CID 162415868) has the molecular formula C116H60F20N8 and a molecular weight of 1945.77 g/mol. Its IUPAC name is 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene.

Molecular Properties

• Compound Name: 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene
• PubChem CID: 162415868
• Molecular Formula: C116H60F20N8
• Molecular Weight: 1945.77 g/mol
• Exact Mass: 1944.46
• IUPAC Name: 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene
• SMILES: Fc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC2=N3)c(F)c1F
• InChI: InChI=1S/C116H60F20N8/c117-97-93(98(118)106(126)113(133)105(97)125)89-73-49-41-65(137-73)81(57-25-9-1-10-26-57)82(58-27-11-2-12-28-58)66-42-50-74(138-66)90(94-99(119)107(127)114(134)108(128)100(94)120)76-52-44-68(140-76)84(60-31-15-4-16-32-60)86(62-35-19-6-20-36-62)70-46-54-78(142-70)92(96-103(123)111(131)116(136)112(132)104(96)124)80-56-48-72(144-80)88(64-39-23-8-24-40-64)87(63-37-21-7-22-38-63)71-47-55-79(143-71)91(95-101(121)109(129)115(135)110(130)102(95)122)77-53-45-69(141-77)85(61-33-17-5-18-34-61)83(59-29-13-3-14-30-59)67-43-51-75(89)139-67/h1-56,137,140-141,144H/b81-65-,82-66-,82-81-,83-67-,84-68-,85-69-,85-83-,86-70-,86-84-,87-71-,88-72-,88-87-,89-73+,89-75+,90-74+,90-76+,91-77+,91-79+,92-78+,92-80+
• InChIKey: XMSDBGDNJAMDHE-VSILIMTRSA-N
• XLogP: 22.18
• TPSA: 112.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1945.77
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene?

The IUPAC name of 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene (CID 162415868) is 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene.

What is the SMILES notation for 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene?

The canonical SMILES for 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene is Fc1c(F)c(F)c(/C2=c3\cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(c3ccccc3)/C(c3ccccc3)=C3/C=CC2=N3)c(F)c1F.

What is the InChIKey of 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene?

The InChIKey is XMSDBGDNJAMDHE-VSILIMTRSA-N. The full InChI is InChI=1S/C116H60F20N8/c117-97-93(98(118)106(126)113(133)105(97)125)89-73-49-41-65(137-73)81(57-25-9-1-10-26-57)82(58-27-11-2-12-28-58)66-42-50-74(138-66)90(94-99(119)107(127)114(134)108(128)100(94)120)76-52-44-68(140-76)84(60-31-15-4-16-32-60)86(62-35-19-6-20-36-62)70-46-54-78(142-70)92(96-103(123)111(131)116(136)112(132)104(96)124)80-56-48-72(144-80)88(64-39-23-8-24-40-64)87(63-37-21-7-22-38-63)71-47-55-79(143-71)91(95-101(121)109(129)115(135)110(130)102(95)122)77-53-45-69(141-77)85(61-33-17-5-18-34-61)83(59-29-13-3-14-30-59)67-43-51-75(89)139-67/h1-56,137,140-141,144H/b81-65-,82-66-,82-81-,83-67-,84-68-,85-69-,85-83-,86-70-,86-84-,87-71-,88-72-,88-87-,89-73+,89-75+,90-74+,90-76+,91-77+,91-79+,92-78+,92-80+.

What are the key properties of 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene?

2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene has a molecular weight of 1945.77 g/mol, XLogP of 22.18, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,13,24,35-tetrakis(2,3,4,5,6-pentafluorophenyl)-7,8,18,19,29,30,40,41-octakis-phenyl-45,46,47,48,49,50,51,52-octazanonacyclo[40.2.1.13,6.19,12.114,17.120,23.125,28.131,34.136,39]dopentaconta-1(45),2,4,6,8,10,12(51),13,15,17,19,21,23(49),24,26,28,30,32,34(47),35,37,39,41,43-tetracosaene is sourced from PubChem (CID 162415868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).