18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

C56H32N4OS2 — CID 177086256

About 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (PubChem CID 177086256) has the molecular formula C56H32N4OS2 and a molecular weight of 841.03 g/mol. Its IUPAC name is 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
• PubChem CID: 177086256
• Molecular Formula: C56H32N4OS2
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.20
• IUPAC Name: 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
• SMILES: c1ccc(-c2nc3c(ccc4sc5ccc6ccc(-c7nc(-c8cccc(-c9cccc%10c9sc9ccccc9%10)c8)nc(-c8ccccc8-c8ccccc8)n7)cc6c5c43)o2)cc1
• InChI: InChI=1S/C56H32N4OS2/c1-3-13-33(14-4-1)39-19-7-8-21-43(39)55-59-53(37-18-11-17-36(31-37)40-22-12-23-42-41-20-9-10-24-46(41)63-52(40)42)58-54(60-55)38-26-25-34-27-29-47-49(44(34)32-38)50-48(62-47)30-28-45-51(50)57-56(61-45)35-15-5-2-6-16-35/h1-32H
• InChIKey: QQEUGHCRZVGNNJ-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 64.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The IUPAC name of 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (CID 177086256) is 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

What is the SMILES notation for 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The canonical SMILES for 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is c1ccc(-c2nc3c(ccc4sc5ccc6ccc(-c7nc(-c8cccc(-c9cccc%10c9sc9ccccc9%10)c8)nc(-c8ccccc8-c8ccccc8)n7)cc6c5c43)o2)cc1.

What is the InChIKey of 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The InChIKey is QQEUGHCRZVGNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4OS2/c1-3-13-33(14-4-1)39-19-7-8-21-43(39)55-59-53(37-18-11-17-36(31-37)40-22-12-23-42-41-20-9-10-24-46(41)63-52(40)42)58-54(60-55)38-26-25-34-27-29-47-49(44(34)32-38)50-48(62-47)30-28-45-51(50)57-56(61-45)35-15-5-2-6-16-35/h1-32H.

What are the key properties of 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene has a molecular weight of 841.03 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177086256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).