11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene

C44H28N6 — CID 153452880

About 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene (PubChem CID 153452880) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene
• PubChem CID: 153452880
• Molecular Formula: C44H28N6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.24
• IUPAC Name: 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5-c5cc6ccccc6cc5-n5c4nc4ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C44H28N6/c1-3-13-29(14-4-1)41-46-42(30-15-5-2-6-16-30)48-43(47-41)31-23-25-34(26-24-31)49-38-21-11-9-19-35(38)36-27-32-17-7-8-18-33(32)28-40(36)50-39-22-12-10-20-37(39)45-44(49)50/h1-28H
• InChIKey: RUEREZCVQGCVPU-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene?

The IUPAC name of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene (CID 153452880) is 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene.

What is the SMILES notation for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene?

The canonical SMILES for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5-c5cc6ccccc6cc5-n5c4nc4ccccc45)cc3)n2)cc1.

What is the InChIKey of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene?

The InChIKey is RUEREZCVQGCVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c1-3-13-29(14-4-1)41-46-42(30-15-5-2-6-16-30)48-43(47-41)31-23-25-34(26-24-31)49-38-21-11-9-19-35(38)36-27-32-17-7-8-18-33(32)28-40(36)50-39-22-12-10-20-37(39)45-44(49)50/h1-28H.

What are the key properties of 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene?

11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene has a molecular weight of 640.75 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene is sourced from PubChem (CID 153452880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).