22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C44H23N3S3 — CID 126621522

About 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621522) has the molecular formula C44H23N3S3 and a molecular weight of 689.89 g/mol. Its IUPAC name is 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 126621522
• Molecular Formula: C44H23N3S3
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.11
• IUPAC Name: 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc2c(c1)sc1cc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4sc5ccccc5c34)ccc12
• InChI: InChI=1S/C44H23N3S3/c1-5-13-33-26(9-1)32-21-24-18-20-38-40(29-11-3-7-15-36(29)48-38)31(24)23-34(32)47(33)44-45-42(41-30-12-4-8-16-37(30)50-43(41)46-44)25-17-19-28-27-10-2-6-14-35(27)49-39(28)22-25/h1-23H
• InChIKey: IPFAFYGWUCMGLB-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 30.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621522) is 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc2c(c1)sc1cc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4sc5ccccc5c34)ccc12.

What is the InChIKey of 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is IPFAFYGWUCMGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3S3/c1-5-13-33-26(9-1)32-21-24-18-20-38-40(29-11-3-7-15-36(29)48-38)31(24)23-34(32)47(33)44-45-42(41-30-12-4-8-16-37(30)50-43(41)46-44)25-17-19-28-27-10-2-6-14-35(27)49-39(28)22-25/h1-23H.

What are the key properties of 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 689.89 g/mol, XLogP of 13.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).