4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine

C126H67N9O2S7 — CID 158812425

About 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine

4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 158812425) has the molecular formula C126H67N9O2S7 and a molecular weight of 1963.45 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 158812425
• Molecular Formula: C126H67N9O2S7
• Molecular Weight: 1963.45 g/mol
• Exact Mass: 1961.35
• IUPAC Name: 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)nc3c2sc2ccccc23)cc1.c1ccc2c(c1)Sc1cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)nc4c3oc3ccccc34)c1S2.c1ccc2c(c1)oc1c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)nc12
• InChI: InChI=1S/C44H23N3OS3.C44H23N3OS2.C38H21N3S2/c1-2-13-25-24(12-1)40-36(37-28-16-5-8-20-32(28)50-43(25)37)26-14-3-6-18-30(26)47(40)44-45-38-27-15-4-7-19-31(27)48-41(38)39(46-44)29-17-11-23-35-42(29)51-34-22-10-9-21-33(34)49-35;1-2-13-27-26(12-1)41-37(38-30-16-6-10-20-35(30)50-43(27)38)28-14-3-7-17-32(28)47(41)44-45-39(42-40(46-44)29-15-4-8-18-33(29)48-42)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36;1-2-12-22(13-3-1)33-37-34(27-18-8-11-21-30(27)43-37)40-38(39-33)41-28-19-9-6-16-25(28)31-32-26-17-7-10-20-29(26)42-36(32)24-15-5-4-14-23(24)35(31)41/h1-23H;1-23H;1-21H
• InChIKey: IUVVYOUMXHCSJF-UHFFFAOYSA-N
• XLogP: 37.44
• TPSA: 118.41 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.45
LogP ≤ 5	37.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 158812425) is 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)nc3c2sc2ccccc23)cc1.c1ccc2c(c1)Sc1cccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)nc4c3oc3ccccc34)c1S2.c1ccc2c(c1)oc1c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)nc12.

What is the InChIKey of 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is IUVVYOUMXHCSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS3.C44H23N3OS2.C38H21N3S2/c1-2-13-25-24(12-1)40-36(37-28-16-5-8-20-32(28)50-43(25)37)26-14-3-6-18-30(26)47(40)44-45-38-27-15-4-7-19-31(27)48-41(38)39(46-44)29-17-11-23-35-42(29)51-34-22-10-9-21-33(34)49-35;1-2-13-27-26(12-1)41-37(38-30-16-6-10-20-35(30)50-43(27)38)28-14-3-7-17-32(28)47(41)44-45-39(42-40(46-44)29-15-4-8-18-33(29)48-42)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36;1-2-12-22(13-3-1)33-37-34(27-18-8-11-21-30(27)43-37)40-38(39-33)41-28-19-9-6-16-25(28)31-32-26-17-7-10-20-29(26)42-36(32)24-15-5-4-14-23(24)35(31)41/h1-23H;1-23H;1-21H.

What are the key properties of 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1963.45 g/mol, XLogP of 37.44, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzothiophen-2-yl-2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine;18-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;2-(9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-18-yl)-4-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 158812425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).