5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C149H92N6O3S2 — CID 159163593

About 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 159163593) has the molecular formula C149H92N6O3S2 and a molecular weight of 2078.55 g/mol. Its IUPAC name is 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 159163593
• Molecular Formula: C149H92N6O3S2
• Molecular Weight: 2078.55 g/mol
• Exact Mass: 2076.67
• IUPAC Name: 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4ccc5oc6c7ccccc7ccc6c5c4n3)cc21.c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc3c2ccc2sc4c5ccccc5ccc4c23)cc1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc3c2ccc2oc4c5ccccc5ccc4c23)cc1.c1ccc(-c2nc(-c3cccc(-c4ccccn4)c3)cc3c2ccc2sc4c5ccccc5ccc4c23)cc1
• InChI: InChI=1S/C40H27NO.C37H21NOS.C36H22N2O.C36H22N2S/c1-40(2)33-15-9-8-14-28(33)29-18-17-26(22-34(29)40)35-23-32(24-10-4-3-5-11-24)30-20-21-36-37(38(30)41-35)31-19-16-25-12-6-7-13-27(25)39(31)42-36;1-2-8-22(9-3-1)30-21-31(24-15-16-27-26-12-6-7-13-32(26)39-33(27)20-24)38-36-28(30)18-19-34-35(36)29-17-14-23-10-4-5-11-25(23)37(29)40-34;1-2-9-26(10-3-1)35-28-19-20-33-34(29-18-17-23-8-4-5-11-27(23)36(29)39-33)30(28)22-32(38-35)25-15-13-24(14-16-25)31-12-6-7-21-37-31;1-2-10-24(11-3-1)35-28-18-19-33-34(29-17-16-23-9-4-5-14-27(23)36(29)39-33)30(28)22-32(38-35)26-13-8-12-25(21-26)31-15-6-7-20-37-31/h3-23H,1-2H3;1-21H;2*1-22H
• InChIKey: KKUKTTVINUNFKI-UHFFFAOYSA-N
• XLogP: 41.75
• TPSA: 116.76 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.55
LogP ≤ 5	41.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 159163593) is 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4ccc5oc6c7ccccc7ccc6c5c4n3)cc21.c1ccc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc3c2ccc2sc4c5ccccc5ccc4c23)cc1.c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)cc3c2ccc2oc4c5ccccc5ccc4c23)cc1.c1ccc(-c2nc(-c3cccc(-c4ccccn4)c3)cc3c2ccc2sc4c5ccccc5ccc4c23)cc1.

What is the InChIKey of 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is KKUKTTVINUNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NO.C37H21NOS.C36H22N2O.C36H22N2S/c1-40(2)33-15-9-8-14-28(33)29-18-17-26(22-34(29)40)35-23-32(24-10-4-3-5-11-24)30-20-21-36-37(38(30)41-35)31-19-16-25-12-6-7-13-27(25)39(31)42-36;1-2-8-22(9-3-1)30-21-31(24-15-16-27-26-12-6-7-13-32(26)39-33(27)20-24)38-36-28(30)18-19-34-35(36)29-17-14-23-10-4-5-11-25(23)37(29)40-34;1-2-9-26(10-3-1)35-28-19-20-33-34(29-18-17-23-8-4-5-11-27(23)36(29)39-33)30(28)22-32(38-35)25-15-13-24(14-16-25)31-12-6-7-21-37-31;1-2-10-24(11-3-1)35-28-18-19-33-34(29-17-16-23-9-4-5-14-27(23)36(29)39-33)30(28)22-32(38-35)26-13-8-12-25(21-26)31-15-6-7-20-37-31/h3-23H,1-2H3;1-21H;2*1-22H.

What are the key properties of 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2078.55 g/mol, XLogP of 41.75, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzofuran-3-yl-7-phenyl-12-thia-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;5-(9,9-dimethylfluoren-2-yl)-7-phenyl-12-oxa-4-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;7-phenyl-5-(4-pyridin-2-ylphenyl)-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;7-phenyl-5-(3-pyridin-2-ylphenyl)-12-thia-6-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 159163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).