17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene

C39H25N5 — CID 146390450

About 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene (PubChem CID 146390450) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
• PubChem CID: 146390450
• Molecular Formula: C39H25N5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccc5ccccc5c4-c4ccccc4-n4c3cc3ccccc34)n2)cc1
• InChI: InChI=1S/C39H25N5/c1-3-14-27(15-4-1)37-40-38(28-16-5-2-6-17-28)42-39(41-37)44-34-24-23-26-13-7-9-19-30(26)36(34)31-20-10-12-22-33(31)43-32-21-11-8-18-29(32)25-35(43)44/h1-25H
• InChIKey: MILARROCRKDQDJ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

The IUPAC name of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene (CID 146390450) is 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene.

What is the SMILES notation for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

The canonical SMILES for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccc5ccccc5c4-c4ccccc4-n4c3cc3ccccc34)n2)cc1.

What is the InChIKey of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

The InChIKey is MILARROCRKDQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-3-14-27(15-4-1)37-40-38(28-16-5-2-6-17-28)42-39(41-37)44-34-24-23-26-13-7-9-19-30(26)36(34)31-20-10-12-22-33(31)43-32-21-11-8-18-29(32)25-35(43)44/h1-25H.

What are the key properties of 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene?

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene has a molecular weight of 563.66 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene is sourced from PubChem (CID 146390450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).