16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile

C36H19N5 — CID 139436424

About 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile

16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile (PubChem CID 139436424) has the molecular formula C36H19N5 and a molecular weight of 521.58 g/mol. Its IUPAC name is 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile.

Molecular Properties

• Compound Name: 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile
• PubChem CID: 139436424
• Molecular Formula: C36H19N5
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.16
• IUPAC Name: 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile
• SMILES: N#Cc1nc2c3c4ccccc4c4ccccc4c3c3c(-c4ccccc4)cc(-c4ccccc4)n3c2nc1C#N
• InChI: InChI=1S/C36H19N5/c37-20-29-30(21-38)40-36-34(39-29)32-26-17-9-7-15-24(26)25-16-8-10-18-27(25)33(32)35-28(22-11-3-1-4-12-22)19-31(41(35)36)23-13-5-2-6-14-23/h1-19H
• InChIKey: RWXPSMUQCHIPQR-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 77.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile?

The IUPAC name of 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile (CID 139436424) is 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile.

What is the SMILES notation for 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile?

The canonical SMILES for 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile is N#Cc1nc2c3c4ccccc4c4ccccc4c3c3c(-c4ccccc4)cc(-c4ccccc4)n3c2nc1C#N.

What is the InChIKey of 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile?

The InChIKey is RWXPSMUQCHIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5/c37-20-29-30(21-38)40-36-34(39-29)32-26-17-9-7-15-24(26)25-16-8-10-18-27(25)33(32)35-28(22-11-3-1-4-12-22)19-31(41(35)36)23-13-5-2-6-14-23/h1-19H.

What are the key properties of 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile?

16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile has a molecular weight of 521.58 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,18-diphenyl-19,21,24-triazahexacyclo[12.11.0.02,7.08,13.015,19.020,25]pentacosa-1(14),2,4,6,8,10,12,15,17,20,22,24-dodecaene-22,23-dicarbonitrile is sourced from PubChem (CID 139436424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).