4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C182H104N8O8S4 — CID 157496161

About 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 157496161) has the molecular formula C182H104N8O8S4 and a molecular weight of 2659.15 g/mol. Its IUPAC name is 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 157496161
• Molecular Formula: C182H104N8O8S4
• Molecular Weight: 2659.15 g/mol
• Exact Mass: 2656.69
• IUPAC Name: 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: COc1ccc(-c2cc3c4cc(-c5ccc(C)cc5)c5cnccc5c4oc3c3ccncc23)cc1.c1ccc2c(-c3cc4c5cc(-c6csc7ccccc67)c6cnccc6c5oc4c4ccncc34)csc2c1.c1ccc2c(c1)oc1ccc(-c3cc4c5cc(-c6ccc7oc8ccccc8c7c6)c6ccccc6c5oc4c4ccccc34)cc12.c1ccc2c(c1)sc1c(-c3cc4c5cc(-c6cccc7c6sc6ccccc67)c6ccccc6c5oc4c4ccccc34)cccc12.c1cncc(-c2cc3c4cc(-c5cccnc5)c5cnccc5c4oc3c3ccncc23)c1
• InChI: InChI=1S/C44H24O3.C44H24OS2.C34H18N2OS2.C32H22N2O2.C28H16N4O/c1-3-13-31-27(9-1)33(25-17-19-41-35(21-25)29-11-5-7-15-39(29)45-41)23-37-38-24-34(28-10-2-4-14-32(28)44(38)47-43(31)37)26-18-20-42-36(22-26)30-12-6-8-16-40(30)46-42;1-3-15-29-25(11-1)35(33-19-9-17-31-27-13-5-7-21-39(27)46-43(31)33)23-37-38-24-36(26-12-2-4-16-30(26)42(38)45-41(29)37)34-20-10-18-32-28-14-6-8-22-40(28)47-44(32)34;1-3-7-31-19(5-1)29(17-38-31)23-13-25-26-14-24(30-18-39-32-8-4-2-6-20(30)32)28-16-36-12-10-22(28)34(26)37-33(25)21-9-11-35-15-27(21)23;1-19-3-5-20(6-4-19)25-15-27-28-16-26(21-7-9-22(35-2)10-8-21)30-18-34-14-12-24(30)32(28)36-31(27)23-11-13-33-17-29(23)25;1-3-17(13-29-7-1)21-11-23-24-12-22(18-4-2-8-30-14-18)26-16-32-10-6-20(26)28(24)33-27(23)19-5-9-31-15-25(19)21/h2*1-24H;1-18H;3-18H,1-2H3;1-16H
• InChIKey: BXVYSFNAHLIXBW-UHFFFAOYSA-N
• XLogP: 52.57
• TPSA: 204.33 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.15
LogP ≤ 5	52.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 157496161) is 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is COc1ccc(-c2cc3c4cc(-c5ccc(C)cc5)c5cnccc5c4oc3c3ccncc23)cc1.c1ccc2c(-c3cc4c5cc(-c6csc7ccccc67)c6cnccc6c5oc4c4ccncc34)csc2c1.c1ccc2c(c1)oc1ccc(-c3cc4c5cc(-c6ccc7oc8ccccc8c7c6)c6ccccc6c5oc4c4ccccc34)cc12.c1ccc2c(c1)sc1c(-c3cc4c5cc(-c6cccc7c6sc6ccccc67)c6ccccc6c5oc4c4ccccc34)cccc12.c1cncc(-c2cc3c4cc(-c5cccnc5)c5cnccc5c4oc3c3ccncc23)c1.

What is the InChIKey of 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is BXVYSFNAHLIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24O3.C44H24OS2.C34H18N2OS2.C32H22N2O2.C28H16N4O/c1-3-13-31-27(9-1)33(25-17-19-41-35(21-25)29-11-5-7-15-39(29)45-41)23-37-38-24-34(28-10-2-4-14-32(28)44(38)47-43(31)37)26-18-20-42-36(22-26)30-12-6-8-16-40(30)46-42;1-3-15-29-25(11-1)35(33-19-9-17-31-27-13-5-7-21-39(27)46-43(31)33)23-37-38-24-36(26-12-2-4-16-30(26)42(38)45-41(29)37)34-20-10-18-32-28-14-6-8-22-40(28)47-44(32)34;1-3-7-31-19(5-1)29(17-38-31)23-13-25-26-14-24(30-18-39-32-8-4-2-6-20(30)32)28-16-36-12-10-22(28)34(26)37-33(25)21-9-11-35-15-27(21)23;1-19-3-5-20(6-4-19)25-15-27-28-16-26(21-7-9-22(35-2)10-8-21)30-18-34-14-12-24(30)32(28)36-31(27)23-11-13-33-17-29(23)25;1-3-17(13-29-7-1)21-11-23-24-12-22(18-4-2-8-30-14-18)26-16-32-10-6-20(26)28(24)33-27(23)19-5-9-31-15-25(19)21/h2*1-24H;1-18H;3-18H,1-2H3;1-16H.

What are the key properties of 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 2659.15 g/mol, XLogP of 52.57, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20-bis(1-benzothiophen-3-yl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-di(dibenzofuran-2-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-di(dibenzothiophen-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4,20-dipyridin-3-yl-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-oxa-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 157496161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).