13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene

C50H50N6 — CID 159209297

About 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene

13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene (PubChem CID 159209297) has the molecular formula C50H50N6 and a molecular weight of 734.99 g/mol. Its IUPAC name is 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene.

Molecular Properties

• Compound Name: 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene
• PubChem CID: 159209297
• Molecular Formula: C50H50N6
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.41
• IUPAC Name: 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene
• SMILES: C1=CC2=C3N=C(C/C=N\C/C=C4/C=CC5CC=C1C3C5=N4)CC2.C1=CC2=CCCC3C=CCC(C1)N23.C1=NC2C(=C1)CC=C1CC=C3CC=C4CCN=C4C3=C12
• InChI: InChI=1S/C20H19N3.C18H16N2.C12H15N/c1-3-14-5-7-16-9-11-21-12-10-17-8-6-15-4-2-13(1)18(19(14)22-16)20(15)23-17;1-2-12-4-6-14-8-10-20-18(14)16(12)15-11(1)3-5-13-7-9-19-17(13)15;1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-3,6,8,10-11,15,18H,4-5,7,9,12H2;1,4-5,8,10,18H,2-3,6-7,9H2;1-2,5,7-8,10,12H,3-4,6,9H2/b17-10-,21-11-
• InChIKey: KQHBWVHGUBBOEU-ILFFIDSASA-N
• XLogP: 10.10
• TPSA: 65.04 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene?

The IUPAC name of 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene (CID 159209297) is 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene.

What is the SMILES notation for 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene?

The canonical SMILES for 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene is C1=CC2=C3N=C(C/C=N\C/C=C4/C=CC5CC=C1C3C5=N4)CC2.C1=CC2=CCCC3C=CCC(C1)N23.C1=NC2C(=C1)CC=C1CC=C3CC=C4CCN=C4C3=C12.

What is the InChIKey of 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene?

The InChIKey is KQHBWVHGUBBOEU-ILFFIDSASA-N. The full InChI is InChI=1S/C20H19N3.C18H16N2.C12H15N/c1-3-14-5-7-16-9-11-21-12-10-17-8-6-15-4-2-13(1)18(19(14)22-16)20(15)23-17;1-2-12-4-6-14-8-10-20-18(14)16(12)15-11(1)3-5-13-7-9-19-17(13)15;1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-3,6,8,10-11,15,18H,4-5,7,9,12H2;1,4-5,8,10,18H,2-3,6-7,9H2;1-2,5,7-8,10,12H,3-4,6,9H2/b17-10-,21-11-;;.

What are the key properties of 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene?

13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene has a molecular weight of 734.99 g/mol, XLogP of 10.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-azatricyclo[7.3.1.05,13]trideca-1(12),2,7-triene;4,19-diazapentacyclo[11.7.0.02,10.03,7.016,20]icosa-1,3,7,10,13,16,18-heptaene;(1Z)-14,18,21-triazapentacyclo[11.5.5.04,17.07,16.010,15]tricosa-1(19),2,6,8,10(15),13,17,21-octaene is sourced from PubChem (CID 159209297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).