12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C42H26N4O — CID 159089433

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 159089433) has the molecular formula C42H26N4O and a molecular weight of 602.70 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• PubChem CID: 159089433
• Molecular Formula: C42H26N4O
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.21
• IUPAC Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2ccc(-c3cnc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c3oc3cc5ccccc5cc34)cc2)cc1
• InChI: InChI=1S/C42H26N4O/c1-4-12-27(13-5-1)28-20-22-29(23-21-28)35-26-43-38(37-34-24-32-18-10-11-19-33(32)25-36(34)47-39(35)37)42-45-40(30-14-6-2-7-15-30)44-41(46-42)31-16-8-3-9-17-31/h1-26H
• InChIKey: KBWFBMWUFHERKU-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 159089433) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is c1ccc(-c2ccc(-c3cnc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c3oc3cc5ccccc5cc34)cc2)cc1.

What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The InChIKey is KBWFBMWUFHERKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O/c1-4-12-27(13-5-1)28-20-22-29(23-21-28)35-26-43-38(37-34-24-32-18-10-11-19-33(32)25-36(34)47-39(35)37)42-45-40(30-14-6-2-7-15-30)44-41(46-42)31-16-8-3-9-17-31/h1-26H.

What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 602.70 g/mol, XLogP of 10.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-(4-phenylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 159089433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).