9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C31H19N5 — CID 122465059

About 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 122465059) has the molecular formula C31H19N5 and a molecular weight of 461.53 g/mol. Its IUPAC name is 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• PubChem CID: 122465059
• Molecular Formula: C31H19N5
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.16
• IUPAC Name: 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ncncn5)c4c4ccccc4c32)cc1
• InChI: InChI=1S/C31H19N5/c1-2-10-20(11-3-1)35-25-16-8-6-14-23(25)27-28-24-15-7-9-17-26(24)36(31-33-18-32-19-34-31)30(28)22-13-5-4-12-21(22)29(27)35/h1-19H
• InChIKey: DLFYWWPSKIKIRT-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The IUPAC name of 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 122465059) is 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The canonical SMILES for 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ncncn5)c4c4ccccc4c32)cc1.

What is the InChIKey of 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The InChIKey is DLFYWWPSKIKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N5/c1-2-10-20(11-3-1)35-25-16-8-6-14-23(25)27-28-24-15-7-9-17-26(24)36(31-33-18-32-19-34-31)30(28)22-13-5-4-12-21(22)29(27)35/h1-19H.

What are the key properties of 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 461.53 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-18-(1,3,5-triazin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 122465059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).