5-[4-(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 140939656

About 5-[4-(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-[4-(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 140939656) has the molecular formula C42H25N5O and a molecular weight of 615.70 g/mol. Its IUPAC name is 5-[4-(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-[4-(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: 140939656
• Molecular Formula: C42H25N5O
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.21
• IUPAC Name: 5-[4-(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(-c3ccc(-c4ccc5oc6c7ccccc7c7nc8ccccc8n7c6c5c4)cc3)n2)cc1
• InChI: InChI=1S/C42H25N5O/c1-3-11-27(12-4-1)39-44-40(28-13-5-2-6-14-28)46-41(45-39)29-21-19-26(20-22-29)30-23-24-36-33(25-30)37-38(48-36)31-15-7-8-16-32(31)42-43-34-17-9-10-18-35(34)47(37)42/h1-25H
• InChIKey: UCSIYTXHLRTJOQ-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-[4-(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-[4-(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 140939656) is 5-[4-(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-[4-(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-[4-(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(-c3ccc(-c4ccc5oc6c7ccccc7c7nc8ccccc8n7c6c5c4)cc3)n2)cc1.

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

What are the key properties of 5-[4-(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-[4-(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-[4-(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 140939656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).