12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C38H22N4O — CID 163962549

About 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 163962549) has the molecular formula C38H22N4O and a molecular weight of 550.62 g/mol. Its IUPAC name is 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
• PubChem CID: 163962549
• Molecular Formula: C38H22N4O
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccnc4oc5cc6ccccc6cc5c34)n2)cc1
• InChI: InChI=1S/C38H22N4O/c1-2-9-24(10-3-1)35-40-36(28-16-17-30-27(20-28)15-14-23-8-6-7-13-29(23)30)42-37(41-35)31-18-19-39-38-34(31)32-21-25-11-4-5-12-26(25)22-33(32)43-38/h1-22H
• InChIKey: SIUMELFWVRHOGH-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	9.63
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 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The IUPAC name of 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 163962549) is 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

What is the SMILES notation for 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The canonical SMILES for 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccnc4oc5cc6ccccc6cc5c34)n2)cc1.

What is the InChIKey of 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

The InChIKey is SIUMELFWVRHOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O/c1-2-9-24(10-3-1)35-40-36(28-16-17-30-27(20-28)15-14-23-8-6-7-13-29(23)30)42-37(41-35)31-18-19-39-38-34(31)32-21-25-11-4-5-12-26(25)22-33(32)43-38/h1-22H.

What are the key properties of 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?

12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 550.62 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-17-oxa-15-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 163962549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).