6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile

C126H45F3N48O9 — CID 159071135

About 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile

6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile (PubChem CID 159071135) has the molecular formula C126H45F3N48O9 and a molecular weight of 2432.07 g/mol. Its IUPAC name is 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile.

Molecular Properties

• Compound Name: 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile
• PubChem CID: 159071135
• Molecular Formula: C126H45F3N48O9
• Molecular Weight: 2432.07 g/mol
• Exact Mass: 2430.45
• IUPAC Name: 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile
• SMILES: [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc3nc([N+]#[C-])c([N+]#[C-])nc3nc21.[C-]#[N+]c1nc2c(nc1Oc1ccccc1)c1nc3nc(C#N)c(Oc4ccccc4)nc3nc1c1nc3nc(C#N)c(Oc4ccccc4)nc3nc21.[C-]#[N+]c1nc2nc3c4nc(F)c(F)nc4c4nc(F)c(C#N)nc4c3nc2nc1[N+]#[C-].c1ccc(Oc2nc3nc4c5nc(Oc6ccccc6)c(Oc6ccccc6)nc5c5nc6nc(Oc7ccccc7)c(Oc7ccccc7)nc6nc5c4nc3nc2Oc2ccccc2)cc1
• InChI: InChI=1S/C52H30N10O6.C37H15N13O3.C20N14.C17F3N11/c1-7-19-31(20-8-1)63-47-48(64-32-21-9-2-10-22-32)58-42-40-38(54-44-46(56-40)62-52(68-36-29-17-6-18-30-36)50(60-44)66-34-25-13-4-14-26-34)37-39(41(42)57-47)55-45-43(53-37)59-49(65-33-23-11-3-12-24-33)51(61-45)67-35-27-15-5-16-28-35;1-40-34-37(53-21-15-9-4-10-16-21)48-29-27-25(45-33-31(44-27)42-23(18-39)36(50-33)52-20-13-7-3-8-14-20)24-26(28(29)47-34)46-32-30(43-24)41-22(17-38)35(49-32)51-19-11-5-2-6-12-19;1-24-16-9(6-23)29-12-10-11(28-8(5-22)7(4-21)27-10)14-15(13(12)30-16)32-20-19(31-14)33-17(25-2)18(26-3)34-20;1-22-14-15(23-2)31-17-16(30-14)28-9-5-6(25-11(18)4(3-21)24-5)7-8(10(9)29-17)27-13(20)12(19)26-7/h1-30H;2-16H
• InChIKey: JZQVIBSUPPKAPX-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 716.01 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 18
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2432.07
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile?

The IUPAC name of 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile (CID 159071135) is 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile.

What is the SMILES notation for 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile?

The canonical SMILES for 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile is [C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc3nc([N+]#[C-])c([N+]#[C-])nc3nc21.[C-]#[N+]c1nc2c(nc1Oc1ccccc1)c1nc3nc(C#N)c(Oc4ccccc4)nc3nc1c1nc3nc(C#N)c(Oc4ccccc4)nc3nc21.[C-]#[N+]c1nc2nc3c4nc(F)c(F)nc4c4nc(F)c(C#N)nc4c3nc2nc1[N+]#[C-].c1ccc(Oc2nc3nc4c5nc(Oc6ccccc6)c(Oc6ccccc6)nc5c5nc6nc(Oc7ccccc7)c(Oc7ccccc7)nc6nc5c4nc3nc2Oc2ccccc2)cc1.

What is the InChIKey of 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile?

The InChIKey is JZQVIBSUPPKAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N10O6.C37H15N13O3.C20N14.C17F3N11/c1-7-19-31(20-8-1)63-47-48(64-32-21-9-2-10-22-32)58-42-40-38(54-44-46(56-40)62-52(68-36-29-17-6-18-30-36)50(60-44)66-34-25-13-4-14-26-34)37-39(41(42)57-47)55-45-43(53-37)59-49(65-33-23-11-3-12-24-33)51(61-45)67-35-27-15-5-16-28-35;1-40-34-37(53-21-15-9-4-10-16-21)48-29-27-25(45-33-31(44-27)42-23(18-39)36(50-33)52-20-13-7-3-8-14-20)24-26(28(29)47-34)46-32-30(43-24)41-22(17-38)35(49-32)51-19-11-5-2-6-12-19;1-24-16-9(6-23)29-12-10-11(28-8(5-22)7(4-21)27-10)14-15(13(12)30-16)32-20-19(31-14)33-17(25-2)18(26-3)34-20;1-22-14-15(23-2)31-17-16(30-14)28-9-5-6(25-11(18)4(3-21)24-5)7-8(10(9)29-17)27-13(20)12(19)26-7/h1-30H;2-16H;;.

What are the key properties of 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile?

6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile has a molecular weight of 2432.07 g/mol, XLogP of 24.81, 18 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile is sourced from PubChem (CID 159071135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).