3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C104H36F16N36O4 — CID 158146277

About 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 158146277) has the molecular formula C104H36F16N36O4 and a molecular weight of 2157.65 g/mol. Its IUPAC name is 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
• PubChem CID: 158146277
• Molecular Formula: C104H36F16N36O4
• Molecular Weight: 2157.65 g/mol
• Exact Mass: 2156.35
• IUPAC Name: 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
• SMILES: FC(F)(F)c1nc2nc3c4ccccc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F.Fc1nc2nc3c4ccccc4c4nc5nc(F)c(F)nc5nc4c3nc2nc1F.N#Cc1nc2nc3c4ccccc4c4nc5nc(C#N)c(C#N)nc5nc4c3nc2nc1C#N.c1ccc(Oc2nc3nc4c5ccccc5c5nc6nc(Oc7ccccc7)c(Oc7ccccc7)nc6nc5c4nc3nc2Oc2ccccc2)cc1
• InChI: InChI=1S/C42H24N8O4.C22H4F12N8.C22H4N12.C18H4F4N8/c1-5-15-25(16-6-1)51-39-41(53-27-19-9-3-10-20-27)49-37-35(47-39)43-31-29-23-13-14-24-30(29)32-34(33(31)45-37)46-38-36(44-32)48-40(52-26-17-7-2-8-18-26)42(50-38)54-28-21-11-4-12-22-28;23-19(24,25)11-13(21(29,30)31)41-17-15(39-11)35-7-5-3-1-2-4-6(5)8-10(9(7)37-17)38-18-16(36-8)40-12(20(26,27)28)14(42-18)22(32,33)34;23-5-11-13(7-25)29-21-19(27-11)31-15-9-3-1-2-4-10(9)16-18(17(15)33-21)34-22-20(32-16)28-12(6-24)14(8-26)30-22;19-11-13(21)29-17-15(27-11)23-7-5-3-1-2-4-6(5)8-10(9(7)25-17)26-18-16(24-8)28-12(20)14(22)30-18/h1-24H;1-4H;1-4H;1-4H
• InChIKey: FUOBXXHPXPQJIX-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 544.56 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 8
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.65
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

The IUPAC name of 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 158146277) is 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

What is the SMILES notation for 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

The canonical SMILES for 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is FC(F)(F)c1nc2nc3c4ccccc4c4nc5nc(C(F)(F)F)c(C(F)(F)F)nc5nc4c3nc2nc1C(F)(F)F.Fc1nc2nc3c4ccccc4c4nc5nc(F)c(F)nc5nc4c3nc2nc1F.N#Cc1nc2nc3c4ccccc4c4nc5nc(C#N)c(C#N)nc5nc4c3nc2nc1C#N.c1ccc(Oc2nc3nc4c5ccccc5c5nc6nc(Oc7ccccc7)c(Oc7ccccc7)nc6nc5c4nc3nc2Oc2ccccc2)cc1.

What is the InChIKey of 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

The InChIKey is FUOBXXHPXPQJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N8O4.C22H4F12N8.C22H4N12.C18H4F4N8/c1-5-15-25(16-6-1)51-39-41(53-27-19-9-3-10-20-27)49-37-35(47-39)43-31-29-23-13-14-24-30(29)32-34(33(31)45-37)46-38-36(44-32)48-40(52-26-17-7-2-8-18-26)42(50-38)54-28-21-11-4-12-22-28;23-19(24,25)11-13(21(29,30)31)41-17-15(39-11)35-7-5-3-1-2-4-6(5)8-10(9(7)37-17)38-18-16(36-8)40-12(20(26,27)28)14(42-18)22(32,33)34;23-5-11-13(7-25)29-21-19(27-11)31-15-9-3-1-2-4-10(9)16-18(17(15)33-21)34-22-20(32-16)28-12(6-24)14(8-26)30-22;19-11-13(21)29-17-15(27-11)23-7-5-3-1-2-4-6(5)8-10(9(7)25-17)26-18-16(24-8)28-12(20)14(22)30-18/h1-24H;1-4H;1-4H;1-4H.

What are the key properties of 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 2157.65 g/mol, XLogP of 21.74, 8 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene-6,7,22,23-tetracarbonitrile;6,7,22,23-tetrafluoro-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;6,7,22,23-tetraphenoxy-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 158146277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).