9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C50H27N3O2S — CID 155335364

About 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 155335364) has the molecular formula C50H27N3O2S and a molecular weight of 733.85 g/mol. Its IUPAC name is 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• PubChem CID: 155335364
• Molecular Formula: C50H27N3O2S
• Molecular Weight: 733.85 g/mol
• Exact Mass: 733.18
• IUPAC Name: 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc(-c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6oc7ccccc7c6c5)c5sc6ccccc6c5n4)c3c3ccccc23)cc1
• InChI: InChI=1S/C50H27N3O2S/c1-2-12-28(13-3-1)36-27-42-44(32-16-5-4-14-30(32)36)35-23-24-39-45(48(35)55-42)33-17-6-9-19-38(33)53(39)50-51-46(49-47(52-50)34-18-8-11-21-43(34)56-49)29-22-25-41-37(26-29)31-15-7-10-20-40(31)54-41/h1-27H
• InChIKey: YZZWKWLKHFYTDA-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 56.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.85
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 155335364) is 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc(-c2cc3oc4c(ccc5c4c4ccccc4n5-c4nc(-c5ccc6oc7ccccc7c6c5)c5sc6ccccc6c5n4)c3c3ccccc23)cc1.

What is the InChIKey of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The InChIKey is YZZWKWLKHFYTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3O2S/c1-2-12-28(13-3-1)36-27-42-44(32-16-5-4-14-30(32)36)35-23-24-39-45(48(35)55-42)33-17-6-9-19-38(33)53(39)50-51-46(49-47(52-50)34-18-8-11-21-43(34)56-49)29-22-25-41-37(26-29)31-15-7-10-20-40(31)54-41/h1-27H.

What are the key properties of 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 733.85 g/mol, XLogP of 14.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 155335364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).