4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine

C132H69N9O3S7 — CID 161238183

About 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine

4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 161238183) has the molecular formula C132H69N9O3S7 and a molecular weight of 2053.53 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 161238183
• Molecular Formula: C132H69N9O3S7
• Molecular Weight: 2053.53 g/mol
• Exact Mass: 2051.36
• IUPAC Name: 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2c(c1)Sc1cccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4oc5ccccc5c34)c1S2.c1ccc2c(c1)oc1nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc(-c3ccc4sc5ccccc5c4c3)c12.c1ccc2c(c1)oc1nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc(-c3cccc4c3sc3ccccc34)c12
• InChI: InChI=1S/C44H23N3OS3.2C44H23N3OS2/c1-2-13-25-24(12-1)36-26-14-3-6-18-30(26)47(40(36)38-28-16-5-8-20-32(28)50-42(25)38)44-45-39(37-27-15-4-7-19-31(27)48-43(37)46-44)29-17-11-23-35-41(29)51-34-22-10-9-21-33(34)49-35;1-2-14-27-25(13-1)36-28-15-3-7-20-32(28)47(40(36)38-30-17-6-10-23-35(30)50-42(27)38)44-45-39(37-29-16-4-8-21-33(29)48-43(37)46-44)31-19-11-18-26-24-12-5-9-22-34(24)49-41(26)31;1-2-13-27-26(12-1)37-28-14-3-7-17-32(28)47(41(37)39-30-16-6-10-20-35(30)50-42(27)39)44-45-40(38-29-15-4-8-18-33(29)48-43(38)46-44)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36/h1-23H;2*1-23H
• InChIKey: UZQNFDKZDIMXOP-UHFFFAOYSA-N
• XLogP: 39.34
• TPSA: 131.55 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.53
LogP ≤ 5	39.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine (CID 161238183) is 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)Sc1cccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4oc5ccccc5c34)c1S2.c1ccc2c(c1)oc1nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc(-c3ccc4sc5ccccc5c4c3)c12.c1ccc2c(c1)oc1nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc(-c3cccc4c3sc3ccccc34)c12.

What is the InChIKey of 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is UZQNFDKZDIMXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS3.2C44H23N3OS2/c1-2-13-25-24(12-1)36-26-14-3-6-18-30(26)47(40(36)38-28-16-5-8-20-32(28)50-42(25)38)44-45-39(37-27-15-4-7-19-31(27)48-43(37)46-44)29-17-11-23-35-41(29)51-34-22-10-9-21-33(34)49-35;1-2-14-27-25(13-1)36-28-15-3-7-20-32(28)47(40(36)38-30-17-6-10-23-35(30)50-42(27)38)44-45-39(37-29-16-4-8-21-33(29)48-43(37)46-44)31-19-11-18-26-24-12-5-9-22-34(24)49-41(26)31;1-2-13-27-26(12-1)37-28-14-3-7-17-32(28)47(41(37)39-30-16-6-10-20-35(30)50-42(27)39)44-45-40(38-29-15-4-8-18-33(29)48-43(38)46-44)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36/h1-23H;2*1-23H.

What are the key properties of 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine?

4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 2053.53 g/mol, XLogP of 39.34, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-2-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;4-dibenzothiophen-4-yl-2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;2-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-4-thianthren-1-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 161238183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).