22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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

C179H99N13O7S2 — CID 157069538

About 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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 157069538) has the molecular formula C179H99N13O7S2 and a molecular weight of 2607.98 g/mol. Its IUPAC name is 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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: 157069538
• Molecular Formula: C179H99N13O7S2
• Molecular Weight: 2607.98 g/mol
• Exact Mass: 2605.72
• IUPAC Name: 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c3oc3ccccc34)c2)cc1.c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c3sc3ccccc34)cccc12.c1ccc2cc(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8oc9ccccc9c8c7cc65)nc5c4oc4ccccc45)cc3)ccc2c1.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)c1
• InChI: InChI=1S/C50H29N3O2.C48H27N3O2.C44H23N3O2S.C37H20N4OS/c1-3-13-30(14-4-1)33-25-34(31-15-5-2-6-16-31)27-35(26-33)47-49-48(38-19-9-12-22-44(38)55-49)52-50(51-47)53-41-20-10-7-17-36(41)40-28-32-23-24-45-46(39(32)29-42(40)53)37-18-8-11-21-43(37)54-45;1-2-10-31-25-32(22-19-28(31)9-1)29-17-20-30(21-18-29)45-47-46(36-13-5-8-16-42(36)53-47)50-48(49-45)51-39-14-6-3-11-34(39)38-26-33-23-24-43-44(37(33)27-40(38)51)35-12-4-7-15-41(35)52-43;1-5-16-33-25(10-1)32-22-24-20-21-37-39(28-12-3-7-18-36(28)48-37)31(24)23-34(32)47(33)44-45-40-29-13-4-8-19-38(29)50-43(40)41(46-44)30-15-9-14-27-26-11-2-6-17-35(26)49-42(27)30;1-4-12-28-23(9-1)27-18-21-15-16-31-33(24-10-2-5-13-30(24)42-31)26(21)19-29(27)41(28)37-39-34(22-8-7-17-38-20-22)36-35(40-37)25-11-3-6-14-32(25)43-36/h1-29H;1-27H;1-23H;1-20H
• InChIKey: ACGMESLMUHEOBZ-UHFFFAOYSA-N
• XLogP: 49.16
• TPSA: 227.71 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2607.98
LogP ≤ 5	49.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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 157069538) is 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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 c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c3oc3ccccc34)c2)cc1.c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6ccc7oc8ccccc8c7c6cc54)nc4c3sc3ccccc34)cccc12.c1ccc2cc(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8oc9ccccc9c8c7cc65)nc5c4oc4ccccc45)cc3)ccc2c1.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)c1.

What is the InChIKey of 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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 ACGMESLMUHEOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2.C48H27N3O2.C44H23N3O2S.C37H20N4OS/c1-3-13-30(14-4-1)33-25-34(31-15-5-2-6-16-31)27-35(26-33)47-49-48(38-19-9-12-22-44(38)55-49)52-50(51-47)53-41-20-10-7-17-36(41)40-28-32-23-24-45-46(39(32)29-42(40)53)37-18-8-11-21-43(37)54-45;1-2-10-31-25-32(22-19-28(31)9-1)29-17-20-30(21-18-29)45-47-46(36-13-5-8-16-42(36)53-47)50-48(49-45)51-39-14-6-3-11-34(39)38-26-33-23-24-43-44(37(33)27-40(38)51)35-12-4-7-15-41(35)52-43;1-5-16-33-25(10-1)32-22-24-20-21-37-39(28-12-3-7-18-36(28)48-37)31(24)23-34(32)47(33)44-45-40-29-13-4-8-19-38(29)50-43(40)41(46-44)30-15-9-14-27-26-11-2-6-17-35(26)49-42(27)30;1-4-12-28-23(9-1)27-18-21-15-16-31-33(24-10-2-5-13-30(24)42-31)26(21)19-29(27)41(28)37-39-34(22-8-7-17-38-20-22)36-35(40-37)25-11-3-6-14-32(25)43-36/h1-29H;1-27H;1-23H;1-20H.

What are the key properties of 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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 2607.98 g/mol, XLogP of 49.16, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-(4-naphthalen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]-9-oxa-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-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-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 157069538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).