2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C147H78N12 — CID 159624456

About 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 159624456) has the molecular formula C147H78N12 and a molecular weight of 2012.32 g/mol. Its IUPAC name is 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 159624456
• Molecular Formula: C147H78N12
• Molecular Weight: 2012.32 g/mol
• Exact Mass: 2010.65
• IUPAC Name: 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• SMILES: [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c4cc5ccccc5cc4c4cc5ccccc5n4c3cc2c1C#N.[C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1cc3ccccc3cc1c1cc3ccccc3n12.c1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n1c2ccccc2cc31.c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n1c2ccccc2cc31.c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n1c2ccccc2cc31
• InChI: InChI=1S/C32H13N5.C32H19N.2C28H17N.C27H12N4/c1-34-30-25-15-24-21-12-18-8-4-5-9-19(18)13-23(21)28-14-20-10-6-7-11-27(20)37(28)29(24)16-22(25)26(17-33)31(35-2)32(30)36-3;1-2-10-21-18-28-27(17-20(21)9-1)30-19-22-11-3-8-16-29(22)33(30)32-26-15-7-5-13-24(26)23-12-4-6-14-25(23)31(28)32;1-2-9-20-16-24-23(15-19(20)8-1)27-17-21-10-4-6-12-25(21)29(27)26-14-13-18-7-3-5-11-22(18)28(24)26;1-2-9-20-16-25-24(15-19(20)8-1)23-14-13-18-7-3-5-11-22(18)28(23)29-26-12-6-4-10-21(26)17-27(25)29;1-28-21-15-24-25(27(30-3)26(21)29-2)20-13-17-9-5-4-8-16(17)12-19(20)23-14-18-10-6-7-11-22(18)31(23)24/h4-16H;1-19H;2*1-17H;4-15H
• InChIKey: MOHQUBVVSNHDBD-UHFFFAOYSA-N
• XLogP: 41.70
• TPSA: 72.00 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2012.32
LogP ≤ 5	41.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 159624456) is 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c4cc5ccccc5cc4c4cc5ccccc5n4c3cc2c1C#N.[C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1cc3ccccc3cc1c1cc3ccccc3n12.c1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n1c2ccccc2cc31.c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n1c2ccccc2cc31.c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n1c2ccccc2cc31.

What is the InChIKey of 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is MOHQUBVVSNHDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H13N5.C32H19N.2C28H17N.C27H12N4/c1-34-30-25-15-24-21-12-18-8-4-5-9-19(18)13-23(21)28-14-20-10-6-7-11-27(20)37(28)29(24)16-22(25)26(17-33)31(35-2)32(30)36-3;1-2-10-21-18-28-27(17-20(21)9-1)30-19-22-11-3-8-16-29(22)33(30)32-26-15-7-5-13-24(26)23-12-4-6-14-25(23)31(28)32;1-2-9-20-16-24-23(15-19(20)8-1)27-17-21-10-4-6-12-25(21)29(27)26-14-13-18-7-3-5-11-22(18)28(24)26;1-2-9-20-16-25-24(15-19(20)8-1)23-14-13-18-7-3-5-11-22(18)28(23)29-26-12-6-4-10-21(26)17-27(25)29;1-28-21-15-24-25(27(30-3)26(21)29-2)20-13-17-9-5-4-8-16(17)12-19(20)23-14-18-10-6-7-11-22(18)31(23)24/h4-16H;1-19H;2*1-17H;4-15H.

What are the key properties of 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 2012.32 g/mol, XLogP of 41.70, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 159624456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).