15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

C31H18N4OS — CID 71023240

About 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (PubChem CID 71023240) has the molecular formula C31H18N4OS and a molecular weight of 494.58 g/mol. Its IUPAC name is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

Molecular Properties

• Compound Name: 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
• PubChem CID: 71023240
• Molecular Formula: C31H18N4OS
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.12
• IUPAC Name: 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccsc3O5)n2)cc1
• InChI: InChI=1S/C31H18N4OS/c1-3-8-19(9-4-1)28-32-29(20-10-5-2-6-11-20)34-30(33-28)21-14-15-24-23(18-21)22-12-7-13-26-27(22)35(24)25-16-17-37-31(25)36-26/h1-18H
• InChIKey: DYHYOXRYGWLUKT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (CID 71023240) is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

What is the SMILES notation for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The canonical SMILES for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccsc3O5)n2)cc1.

What is the InChIKey of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The InChIKey is DYHYOXRYGWLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4OS/c1-3-8-19(9-4-1)28-32-29(20-10-5-2-6-11-20)34-30(33-28)21-14-15-24-23(18-21)22-12-7-13-26-27(22)35(24)25-16-17-37-31(25)36-26/h1-18H.

What are the key properties of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene has a molecular weight of 494.58 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-oxa-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is sourced from PubChem (CID 71023240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).