23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene

C28H17N3 — CID 140956768

About 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene

23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene (PubChem CID 140956768) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
• PubChem CID: 140956768
• Molecular Formula: C28H17N3
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.14
• IUPAC Name: 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2ncccc42)cc1
• InChI: InChI=1S/C28H17N3/c1-2-8-18(9-3-1)31-25-13-5-4-10-19(25)24-16-22-20-11-6-14-29-27(20)28-21(12-7-15-30-28)23(22)17-26(24)31/h1-17H
• InChIKey: WVCAUMLMACYTEO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

The IUPAC name of 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene (CID 140956768) is 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene.

What is the SMILES notation for 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

The canonical SMILES for 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccnc2c2ncccc42)cc1.

What is the InChIKey of 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

The InChIKey is WVCAUMLMACYTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-2-8-18(9-3-1)31-25-13-5-4-10-19(25)24-16-22-20-11-6-14-29-27(20)28-21(12-7-15-30-28)23(22)17-26(24)31/h1-17H.

What are the key properties of 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene?

23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene has a molecular weight of 395.47 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene is sourced from PubChem (CID 140956768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).