5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C42H25N5O — CID 129128279

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 129128279) has the molecular formula C42H25N5O and a molecular weight of 615.70 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• PubChem CID: 129128279
• Molecular Formula: C42H25N5O
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.21
• IUPAC Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6c7ccccc7c7nc8ccccc8n7c6c5c4)c3)n2)cc1
• InChI: InChI=1S/C42H25N5O/c1-3-12-26(13-4-1)39-44-40(27-14-5-2-6-15-27)46-41(45-39)30-17-11-16-28(24-30)29-22-23-36-33(25-29)37-38(48-36)31-18-7-8-19-32(31)42-43-34-20-9-10-21-35(34)47(37)42/h1-25H
• InChIKey: RJKZWNBVOYVIDW-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 69.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 129128279) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6c7ccccc7c7nc8ccccc8n7c6c5c4)c3)n2)cc1.

What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The InChIKey is RJKZWNBVOYVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O/c1-3-12-26(13-4-1)39-44-40(27-14-5-2-6-15-27)46-41(45-39)30-17-11-16-28(24-30)29-22-23-36-33(25-29)37-38(48-36)31-18-7-8-19-32(31)42-43-34-20-9-10-21-35(34)47(37)42/h1-25H.

What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 615.70 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129128279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).