2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene

C88H22F40N8 — CID 132566666

About 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene

2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene (PubChem CID 132566666) has the molecular formula C88H22F40N8 and a molecular weight of 1951.12 g/mol. Its IUPAC name is 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene.

Molecular Properties

• Compound Name: 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene
• PubChem CID: 132566666
• Molecular Formula: C88H22F40N8
• Molecular Weight: 1951.12 g/mol
• Exact Mass: 1950.13
• IUPAC Name: 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene
• SMILES: Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/CCC(=N4)/C(c4c(F)c(F)c(F)c(F)c4F)=c4/cc/c([nH]4)=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C88H22F40N8/c89-49-41(50(90)66(106)81(121)65(49)105)33-17-1-2-18(129-17)34(42-51(91)67(107)82(122)68(108)52(42)92)20-5-6-22(131-20)36(44-55(95)71(111)84(124)72(112)56(44)96)24-9-10-26(133-24)38(46-59(99)75(115)86(126)76(116)60(46)100)28-13-14-30(135-28)40(48-63(103)79(119)88(128)80(120)64(48)104)32-16-15-31(136-32)39(47-61(101)77(117)87(127)78(118)62(47)102)29-12-11-27(134-29)37(45-57(97)73(113)85(125)74(114)58(45)98)25-8-7-23(132-25)35(21-4-3-19(33)130-21)43-53(93)69(109)83(123)70(110)54(43)94/h1-14,130-131,134-135H,15-16H2/b33-17+,33-19+,34-18+,34-20+,35-21+,35-23-,36-22+,36-24+,37-25-,37-27+,38-26+,38-28+,39-29+,39-31+,40-30+,40-32+
• InChIKey: CEXGBKURZBFBLH-HDWLPPCJSA-N
• XLogP: 21.78
• TPSA: 112.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1951.12
LogP ≤ 5	21.78
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 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene?

The IUPAC name of 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene (CID 132566666) is 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene.

What is the SMILES notation for 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene?

The canonical SMILES for 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene is Fc1c(F)c(F)c(/C2=C3\C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=c3/cc/c([nH]3)=C(\c3c(F)c(F)c(F)c(F)c3F)C3=N/C(=C(/c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)/C(c4c(F)c(F)c(F)c(F)c4F)=C4/CCC(=N4)/C(c4c(F)c(F)c(F)c(F)c4F)=c4/cc/c([nH]4)=C(\c4c(F)c(F)c(F)c(F)c4F)C4=N/C(=C(/c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F.

What is the InChIKey of 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene?

The InChIKey is CEXGBKURZBFBLH-HDWLPPCJSA-N. The full InChI is InChI=1S/C88H22F40N8/c89-49-41(50(90)66(106)81(121)65(49)105)33-17-1-2-18(129-17)34(42-51(91)67(107)82(122)68(108)52(42)92)20-5-6-22(131-20)36(44-55(95)71(111)84(124)72(112)56(44)96)24-9-10-26(133-24)38(46-59(99)75(115)86(126)76(116)60(46)100)28-13-14-30(135-28)40(48-63(103)79(119)88(128)80(120)64(48)104)32-16-15-31(136-32)39(47-61(101)77(117)87(127)78(118)62(47)102)29-12-11-27(134-29)37(45-57(97)73(113)85(125)74(114)58(45)98)25-8-7-23(132-25)35(21-4-3-19(33)130-21)43-53(93)69(109)83(123)70(110)54(43)94/h1-14,130-131,134-135H,15-16H2/b33-17+,33-19+,34-18+,34-20+,35-21+,35-23-,36-22+,36-24+,37-25-,37-27+,38-26+,38-28+,39-29+,39-31+,40-30+,40-32+.

What are the key properties of 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene?

2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene has a molecular weight of 1951.12 g/mol, XLogP of 21.78, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12,17,22,27,32,37-octakis(2,3,4,5,6-pentafluorophenyl)-41,42,43,44,45,46,47,48-octazanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetraconta-1,3,5,7,9,11(47),12,14,16,18(45),19,21,23,25,27,29,31(43),32,34,36,38(41)-henicosaene is sourced from PubChem (CID 132566666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).