14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C57H34N4OS — CID 164932940

About 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164932940) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 164932940
• Molecular Formula: C57H34N4OS
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)n3)c2)cc1
• InChI: InChI=1S/C57H34N4OS/c1-4-15-35(16-5-1)39-31-40(36-17-6-2-7-18-36)33-41(32-39)56-58-55(38-27-28-44-49(34-38)62-48-25-14-23-42(52(44)48)37-19-8-3-9-20-37)59-57(60-56)61-46-24-12-10-21-43(46)53-47(61)29-30-51-54(53)45-22-11-13-26-50(45)63-51/h1-34H
• InChIKey: JHJAZMAHGVNDQK-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164932940) is 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)n3)c2)cc1.

What is the InChIKey of 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is JHJAZMAHGVNDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-4-15-35(16-5-1)39-31-40(36-17-6-2-7-18-36)33-41(32-39)56-58-55(38-27-28-44-49(34-38)62-48-25-14-23-42(52(44)48)37-19-8-3-9-20-37)59-57(60-56)61-46-24-12-10-21-43(46)53-47(61)29-30-51-54(53)45-22-11-13-26-50(45)63-51/h1-34H.

What are the key properties of 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 822.99 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164932940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).