12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene

C38H22N4OS — CID 176647000

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene (PubChem CID 176647000) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene
• PubChem CID: 176647000
• Molecular Formula: C38H22N4OS
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.15
• IUPAC Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccc5nc(-c6ccccc6)oc5c4c4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C38H22N4OS/c1-4-12-23(13-5-1)35-40-36(24-14-6-2-7-15-24)42-37(41-35)28-22-26-20-21-29-33(43-38(39-29)25-16-8-3-9-17-25)31(26)32-27-18-10-11-19-30(27)44-34(28)32/h1-22H
• InChIKey: ZCPQZAMHRAWZQM-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene?

The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene (CID 176647000) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene?

The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccc5nc(-c6ccccc6)oc5c4c4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene?

The InChIKey is ZCPQZAMHRAWZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-4-12-23(13-5-1)35-40-36(24-14-6-2-7-15-24)42-37(41-35)28-22-26-20-21-29-33(43-38(39-29)25-16-8-3-9-17-25)31(26)32-27-18-10-11-19-30(27)44-34(28)32/h1-22H.

What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene?

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene has a molecular weight of 582.69 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 176647000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).