14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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

C45H26N4OS — CID 154624660

About 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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 154624660) has the molecular formula C45H26N4OS and a molecular weight of 670.80 g/mol. Its IUPAC name is 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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: 154624660
• Molecular Formula: C45H26N4OS
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.18
• IUPAC Name: 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6c7c(ccc65)sc5ccccc57)ccc34)n2)cc1
• InChI: InChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-31-32-22-20-30(26-38(32)50-37(31)25-29)49-35-17-9-7-15-33(35)41-36(49)23-24-40-42(41)34-16-8-10-18-39(34)51-40/h1-26H
• InChIKey: QGBITQBVDIFYRV-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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 154624660) is 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-n5c6ccccc6c6c7c(ccc65)sc5ccccc57)ccc34)n2)cc1.

What is the InChIKey of 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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 QGBITQBVDIFYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-31-32-22-20-30(26-38(32)50-37(31)25-29)49-35-17-9-7-15-33(35)41-36(49)23-24-40-42(41)34-16-8-10-18-39(34)51-40/h1-26H.

What are the key properties of 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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 670.80 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-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 154624660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).