21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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

C50H27N3OS2 — CID 155335350

About 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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

21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 155335350) has the molecular formula C50H27N3OS2 and a molecular weight of 749.92 g/mol. Its IUPAC name is 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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: 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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: 155335350
• Molecular Formula: C50H27N3OS2
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.16
• IUPAC Name: 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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(-c2nc(-n3c4ccccc4c4c5oc6cc(-c7ccc8sc9ccccc9c8c7)c7ccccc7c6c5ccc43)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C50H27N3OS2/c1-2-12-28(13-3-1)46-49-47(34-18-8-11-21-42(34)56-49)52-50(51-46)53-38-19-9-6-17-33(38)45-39(53)24-23-35-44-32-16-5-4-14-30(32)36(27-40(44)54-48(35)45)29-22-25-43-37(26-29)31-15-7-10-20-41(31)55-43/h1-27H
• InChIKey: BARKLHPSIQILLN-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 155335350) is 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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(-c2nc(-n3c4ccccc4c4c5oc6cc(-c7ccc8sc9ccccc9c8c7)c7ccccc7c6c5ccc43)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 BARKLHPSIQILLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3OS2/c1-2-12-28(13-3-1)46-49-47(34-18-8-11-21-42(34)56-49)52-50(51-46)53-38-19-9-6-17-33(38)45-39(53)24-23-35-44-32-16-5-4-14-30(32)36(27-40(44)54-48(35)45)29-22-25-43-37(26-29)31-15-7-10-20-41(31)55-43/h1-27H.

What are the key properties of 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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?

21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 749.92 g/mol, XLogP of 14.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-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 155335350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).