14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene

C34H19NOS — CID 163298330

About 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene

14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene (PubChem CID 163298330) has the molecular formula C34H19NOS and a molecular weight of 489.60 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene.

Molecular Properties

• Compound Name: 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene
• PubChem CID: 163298330
• Molecular Formula: C34H19NOS
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.12
• IUPAC Name: 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene
• SMILES: c1ccc(-c2cc3c(s2)c2cccc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c42)cc1
• InChI: InChI=1S/C34H19NOS/c1-2-7-20(8-3-1)32-19-29-34(37-32)25-11-6-10-24-26-17-21(13-15-28(26)35(29)33(24)25)22-14-16-31-27(18-22)23-9-4-5-12-30(23)36-31/h1-19H
• InChIKey: IXEHDVYAWPCATE-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 17.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene?

The IUPAC name of 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene (CID 163298330) is 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene.

What is the SMILES notation for 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene?

The canonical SMILES for 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene is c1ccc(-c2cc3c(s2)c2cccc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5n3c42)cc1.

What is the InChIKey of 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene?

The InChIKey is IXEHDVYAWPCATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19NOS/c1-2-7-20(8-3-1)32-19-29-34(37-32)25-11-6-10-24-26-17-21(13-15-28(26)35(29)33(24)25)22-14-16-31-27(18-22)23-9-4-5-12-30(23)36-31/h1-19H.

What are the key properties of 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene?

14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene has a molecular weight of 489.60 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-dibenzofuran-2-yl-4-phenyl-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaene is sourced from PubChem (CID 163298330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).