3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile

C100H44N20 — CID 160505007

About 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile

3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile (PubChem CID 160505007) has the molecular formula C100H44N20 and a molecular weight of 1525.59 g/mol. Its IUPAC name is 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile.

Molecular Properties

• Compound Name: 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile
• PubChem CID: 160505007
• Molecular Formula: C100H44N20
• Molecular Weight: 1525.59 g/mol
• Exact Mass: 1524.41
• IUPAC Name: 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile
• SMILES: N#Cc1nc2c3ccccc3c3c4ccccc4c4ccccc4c3c2nc1C#N.N#Cc1nc2c3cccnc3c3c4ccccc4c4ccccc4c3c2nc1C#N.N#Cc1nc2c3ncccc3c3c4ccccc4c4ccccc4c3c2nc1C#N.N#Cc1nc2c3nccnc3c3c4ccccc4c4ccccc4c3c2nc1C#N
• InChI: InChI=1S/C26H12N4.2C25H11N5.C24H10N6/c27-13-21-22(14-28)30-26-24-18-10-4-2-8-16(18)15-7-1-3-9-17(15)23(24)19-11-5-6-12-20(19)25(26)29-21;26-12-19-20(13-27)30-25-22-17-9-4-2-7-15(17)14-6-1-3-8-16(14)21(22)23-18(24(25)29-19)10-5-11-28-23;26-12-19-20(13-27)30-25-23-18(10-5-11-28-23)21-16-8-3-1-6-14(16)15-7-2-4-9-17(15)22(21)24(25)29-19;25-11-17-18(12-26)30-24-22(29-17)20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21-23(24)28-10-9-27-21/h1-12H;2*1-11H;1-10H
• InChIKey: QSHAEFCXJDLIIF-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 345.00 Ų
• H-Bond Acceptors: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.59
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile?

The IUPAC name of 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile (CID 160505007) is 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile.

What is the SMILES notation for 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile?

The canonical SMILES for 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile is N#Cc1nc2c3ccccc3c3c4ccccc4c4ccccc4c3c2nc1C#N.N#Cc1nc2c3cccnc3c3c4ccccc4c4ccccc4c3c2nc1C#N.N#Cc1nc2c3ncccc3c3c4ccccc4c4ccccc4c3c2nc1C#N.N#Cc1nc2c3nccnc3c3c4ccccc4c4ccccc4c3c2nc1C#N.

What is the InChIKey of 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile?

The InChIKey is QSHAEFCXJDLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4.2C25H11N5.C24H10N6/c27-13-21-22(14-28)30-26-24-18-10-4-2-8-16(18)15-7-1-3-9-17(15)23(24)19-11-5-6-12-20(19)25(26)29-21;26-12-19-20(13-27)30-25-22-17-9-4-2-7-15(17)14-6-1-3-8-16(14)21(22)23-18(24(25)29-19)10-5-11-28-23;26-12-19-20(13-27)30-25-23-18(10-5-11-28-23)21-16-8-3-1-6-14(16)15-7-2-4-9-17(15)22(21)24(25)29-19;25-11-17-18(12-26)30-24-22(29-17)20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)21-23(24)28-10-9-27-21/h1-12H;2*1-11H;1-10H.

What are the key properties of 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile?

3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile has a molecular weight of 1525.59 g/mol, XLogP of 21.52, 0 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9,12-tetrazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,9-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile;3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5-dicarbonitrile is sourced from PubChem (CID 160505007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).