16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene

C133H75N11O4S3 — CID 162083265

About 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene

16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene (PubChem CID 162083265) has the molecular formula C133H75N11O4S3 and a molecular weight of 1987.34 g/mol. Its IUPAC name is 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
• PubChem CID: 162083265
• Molecular Formula: C133H75N11O4S3
• Molecular Weight: 1987.34 g/mol
• Exact Mass: 1985.52
• IUPAC Name: 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6c(ccc7c8ccccc8oc67)cc54)nc4c3sc3ccccc34)cc21.c1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2nc(-c3cccnc3)c3sc4ccccc4c3n2)nc1.c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6c(ccc7c8ccccc8oc67)cc54)nc4c3sc3ccccc34)cccc12
• InChI: InChI=1S/C47H29N3OS.C44H23N3O2S.C42H23N5OS/c1-47(2)36-15-7-3-11-28(36)29-21-20-27(23-37(29)47)42-45-43(33-14-6-10-18-41(33)52-45)49-46(48-42)50-38-16-8-4-12-30(38)35-25-34-26(24-39(35)50)19-22-32-31-13-5-9-17-40(31)51-44(32)34;1-5-16-34-25(10-1)33-23-32-24(20-21-29-27-12-3-7-18-37(27)49-42(29)32)22-35(33)47(34)44-45-39-30-13-4-8-19-38(30)50-43(39)40(46-44)31-15-9-14-28-26-11-2-6-17-36(26)48-41(28)31;1-3-12-36-27(9-1)28-16-14-24-21-35-32(22-30(24)40(28)48-36)31-20-25(33-11-5-6-19-44-33)15-17-34(31)47(35)42-45-38(26-8-7-18-43-23-26)41-39(46-42)29-10-2-4-13-37(29)49-41/h3-25H,1-2H3;1-23H;1-23H
• InChIKey: ZCPRVYZRIUMKND-UHFFFAOYSA-N
• XLogP: 36.65
• TPSA: 170.47 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.34
LogP ≤ 5	36.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?

The IUPAC name of 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene (CID 162083265) is 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene.

What is the SMILES notation for 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?

The canonical SMILES for 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6c(ccc7c8ccccc8oc67)cc54)nc4c3sc3ccccc34)cc21.c1ccc(-c2ccc3c(c2)c2cc4c(ccc5c6ccccc6oc45)cc2n3-c2nc(-c3cccnc3)c3sc4ccccc4c3n2)nc1.c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5cc6c(ccc7c8ccccc8oc67)cc54)nc4c3sc3ccccc34)cccc12.

What is the InChIKey of 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?

The InChIKey is ZCPRVYZRIUMKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3OS.C44H23N3O2S.C42H23N5OS/c1-47(2)36-15-7-3-11-28(36)29-21-20-27(23-37(29)47)42-45-43(33-14-6-10-18-41(33)52-45)49-46(48-42)50-38-16-8-4-12-30(38)35-25-34-26(24-39(35)50)19-22-32-31-13-5-9-17-40(31)51-44(32)34;1-5-16-34-25(10-1)33-23-32-24(20-21-29-27-12-3-7-18-37(27)49-42(29)32)22-35(33)47(34)44-45-39-30-13-4-8-19-38(30)50-43(39)40(46-44)31-15-9-14-28-26-11-2-6-17-36(26)48-41(28)31;1-3-12-36-27(9-1)28-16-14-24-21-35-32(22-30(24)40(28)48-36)31-20-25(33-11-5-6-19-44-33)15-17-34(31)47(35)42-45-38(26-8-7-18-43-23-26)41-39(46-42)29-10-2-4-13-37(29)49-41/h3-25H,1-2H3;1-23H;1-23H.

What are the key properties of 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene?

16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene has a molecular weight of 1987.34 g/mol, XLogP of 36.65, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 162083265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).