10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile

C137H59N21 — CID 162257587

About 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile

10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile (PubChem CID 162257587) has the molecular formula C137H59N21 and a molecular weight of 1999.13 g/mol. Its IUPAC name is 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile.

Molecular Properties

• Compound Name: 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile
• PubChem CID: 162257587
• Molecular Formula: C137H59N21
• Molecular Weight: 1999.13 g/mol
• Exact Mass: 1997.53
• IUPAC Name: 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile
• SMILES: N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1cc3ccccc3nc12.N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1nc3ccccc3nc21.N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1nc3nccnc3nc21.N#Cc1cc2c3cc4ccccc4cc3c3ccc4ccccc4c3c2cc1C#N.[C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c(cc2c1C#N)c1cc(C#N)c(C#N)cc1c1c2ccccc2ccc31
• InChI: InChI=1S/C32H10N6.C28H14N2.C27H13N3.C26H12N4.C24H10N6/c1-36-30-27-13-23-21-9-8-17-6-4-5-7-20(17)29(21)26-11-19(15-34)18(14-33)10-22(26)24(23)12-25(27)28(16-35)31(37-2)32(30)38-3;29-15-20-13-26-25-12-19-7-2-1-6-18(19)11-24(25)23-10-9-17-5-3-4-8-22(17)28(23)27(26)14-21(20)16-30;28-14-18-12-22-24(13-19(18)15-29)27-23(11-17-6-2-4-8-25(17)30-27)21-10-9-16-5-1-3-7-20(16)26(21)22;27-13-16-11-20-21(12-17(16)14-28)26-25(29-22-7-3-4-8-23(22)30-26)19-10-9-15-5-1-2-6-18(15)24(19)20;25-11-14-9-18-19(10-15(14)12-26)22-21(29-23-24(30-22)28-8-7-27-23)17-6-5-13-3-1-2-4-16(13)20(17)18/h4-13H;1-14H;1-13H;1-12H;1-10H
• InChIKey: ZYUKLZVDTCQPMK-UHFFFAOYSA-N
• XLogP: 33.27
• TPSA: 365.00 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.13
LogP ≤ 5	33.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'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 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

The IUPAC name of 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile (CID 162257587) is 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile.

What is the SMILES notation for 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

The canonical SMILES for 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile is N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1cc3ccccc3nc12.N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1nc3ccccc3nc21.N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1nc3nccnc3nc21.N#Cc1cc2c3cc4ccccc4cc3c3ccc4ccccc4c3c2cc1C#N.[C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c(cc2c1C#N)c1cc(C#N)c(C#N)cc1c1c2ccccc2ccc31.

What is the InChIKey of 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

The InChIKey is ZYUKLZVDTCQPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10N6.C28H14N2.C27H13N3.C26H12N4.C24H10N6/c1-36-30-27-13-23-21-9-8-17-6-4-5-7-20(17)29(21)26-11-19(15-34)18(14-33)10-22(26)24(23)12-25(27)28(16-35)31(37-2)32(30)38-3;29-15-20-13-26-25-12-19-7-2-1-6-18(19)11-24(25)23-10-9-17-5-3-4-8-22(17)28(23)27(26)14-21(20)16-30;28-14-18-12-22-24(13-19(18)15-29)27-23(11-17-6-2-4-8-25(17)30-27)21-10-9-16-5-1-3-7-20(16)26(21)22;27-13-16-11-20-21(12-17(16)14-28)26-25(29-22-7-3-4-8-23(22)30-26)19-10-9-15-5-1-2-6-18(15)24(19)20;25-11-14-9-18-19(10-15(14)12-26)22-21(29-23-24(30-22)28-8-7-27-23)17-6-5-13-3-1-2-4-16(13)20(17)18/h4-13H;1-14H;1-13H;1-12H;1-10H.

What are the key properties of 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile has a molecular weight of 1999.13 g/mol, XLogP of 33.27, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 10-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,10-diazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;3,5,8,10-tetrazahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile is sourced from PubChem (CID 162257587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).