13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile

C157H77N17 — CID 158030341

About 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile

13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile (PubChem CID 158030341) has the molecular formula C157H77N17 and a molecular weight of 2201.46 g/mol. Its IUPAC name is 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile.

Molecular Properties

• Compound Name: 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile
• PubChem CID: 158030341
• Molecular Formula: C157H77N17
• Molecular Weight: 2201.46 g/mol
• Exact Mass: 2199.65
• IUPAC Name: 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile
• SMILES: [C-]#[N+]c1c([N+]#[C-])c(C#N)c2c3cccnc3c3cc4ccccc4cc3c2c1[N+]#[C-].[C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c(cc2c1C#N)c1cccnc1c1cc2ccccc2cc31.[C-]#[N+]c1cc2c3cccnc3c3cc4ccccc4cc3c2c([N+]#[C-])c1[N+]#[C-].c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1c1cccnc31.c1ccc2cc3c(cc2c1)c1ncccc1c1c2ccccc2c2ccccc2c31.c1ccc2cc3c(cc2c1)c1ncccc1c1ccc2ccccc2c13
• InChI: InChI=1S/C29H11N5.C29H17N.C25H9N5.2C25H15N.C24H10N4/c1-31-27-24-14-21-19-11-16-7-4-5-8-17(16)12-23(19)26-18(9-6-10-34-26)20(21)13-22(24)25(15-30)28(32-2)29(27)33-3;1-2-9-19-17-26-25(16-18(19)8-1)28-23-13-6-4-11-21(23)20-10-3-5-12-22(20)27(28)24-14-7-15-30-29(24)26;1-27-23-19(13-26)20-16-9-6-10-30-22(16)18-12-15-8-5-4-7-14(15)11-17(18)21(20)24(28-2)25(23)29-3;1-2-8-18-15-23-22(14-17(18)7-1)20-12-11-16-6-3-4-9-19(16)24(20)21-10-5-13-26-25(21)23;1-2-8-18-15-23-22(14-17(18)7-1)24-19-9-4-3-6-16(19)11-12-20(24)21-10-5-13-26-25(21)23;1-25-20-13-18-16-9-6-10-28-22(16)19-12-15-8-5-4-7-14(15)11-17(19)21(18)24(27-3)23(20)26-2/h4-14H;1-17H;4-12H;2*1-15H;4-13H
• InChIKey: FHCJPJDBUUZRTO-UHFFFAOYSA-N
• XLogP: 44.63
• TPSA: 164.16 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2201.46
LogP ≤ 5	44.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile?

The IUPAC name of 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile (CID 158030341) is 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile.

What is the SMILES notation for 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile?

The canonical SMILES for 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c(C#N)c2c3cccnc3c3cc4ccccc4cc3c2c1[N+]#[C-].[C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c(cc2c1C#N)c1cccnc1c1cc2ccccc2cc31.[C-]#[N+]c1cc2c3cccnc3c3cc4ccccc4cc3c2c([N+]#[C-])c1[N+]#[C-].c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1c1cccnc31.c1ccc2cc3c(cc2c1)c1ncccc1c1c2ccccc2c2ccccc2c31.c1ccc2cc3c(cc2c1)c1ncccc1c1ccc2ccccc2c13.

What is the InChIKey of 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile?

The InChIKey is FHCJPJDBUUZRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H11N5.C29H17N.C25H9N5.2C25H15N.C24H10N4/c1-31-27-24-14-21-19-11-16-7-4-5-8-17(16)12-23(19)26-18(9-6-10-34-26)20(21)13-22(24)25(15-30)28(32-2)29(27)33-3;1-2-9-19-17-26-25(16-18(19)8-1)28-23-13-6-4-11-21(23)20-10-3-5-12-22(20)27(28)24-14-7-15-30-29(24)26;1-27-23-19(13-26)20-16-9-6-10-30-22(16)18-12-15-8-5-4-7-14(15)11-17(18)21(20)24(28-2)25(23)29-3;1-2-8-18-15-23-22(14-17(18)7-1)20-12-11-16-6-3-4-9-19(16)24(20)21-10-5-13-26-25(21)23;1-2-8-18-15-23-22(14-17(18)7-1)24-19-9-4-3-6-16(19)11-12-20(24)21-10-5-13-26-25(21)23;1-25-20-13-18-16-9-6-10-28-22(16)19-12-15-8-5-4-7-14(15)11-17(19)21(18)24(27-3)23(20)26-2/h4-14H;1-17H;4-12H;2*1-15H;4-13H.

What are the key properties of 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile?

13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile has a molecular weight of 2201.46 g/mol, XLogP of 44.63, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-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;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile is sourced from PubChem (CID 158030341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).