5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

C122H74N10S3 — CID 159090253

About 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159090253) has the molecular formula C122H74N10S3 and a molecular weight of 1776.21 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 159090253
• Molecular Formula: C122H74N10S3
• Molecular Weight: 1776.21 g/mol
• Exact Mass: 1774.53
• IUPAC Name: 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7sc8ccccc8c7c6)ccc5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5cc(-c6ncc7c(n6)sc6ccccc67)ccc5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5cc(-c6ncnc7c6sc6ccccc67)ccc5n(-c5ccccc5)c4ccc32)cc1
• InChI: InChI=1S/C42H26N2S.2C40H24N4S/c1-3-11-29(12-4-1)43-35-17-9-7-16-32(35)41-37(43)22-23-38-42(41)34-26-27(19-21-36(34)44(38)30-13-5-2-6-14-30)28-20-24-40-33(25-28)31-15-8-10-18-39(31)45-40;1-3-11-26(12-4-1)43-32-17-9-7-16-29(32)37-34(43)21-22-35-38(37)30-23-25(19-20-33(30)44(35)27-13-5-2-6-14-27)39-41-24-31-28-15-8-10-18-36(28)45-40(31)42-39;1-3-11-26(12-4-1)43-31-17-9-7-15-28(31)36-33(43)21-22-34-37(36)30-23-25(19-20-32(30)44(34)27-13-5-2-6-14-27)38-40-39(42-24-41-38)29-16-8-10-18-35(29)45-40/h1-26H;2*1-24H
• InChIKey: KBYWOUTYWDFLFN-UHFFFAOYSA-N
• XLogP: 33.33
• TPSA: 81.14 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.21
LogP ≤ 5	33.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 159090253) is 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7sc8ccccc8c7c6)ccc5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5cc(-c6ncc7c(n6)sc6ccccc67)ccc5n(-c5ccccc5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5cc(-c6ncnc7c6sc6ccccc67)ccc5n(-c5ccccc5)c4ccc32)cc1.

What is the InChIKey of 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is KBYWOUTYWDFLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S.2C40H24N4S/c1-3-11-29(12-4-1)43-35-17-9-7-16-32(35)41-37(43)22-23-38-42(41)34-26-27(19-21-36(34)44(38)30-13-5-2-6-14-30)28-20-24-40-33(25-28)31-15-8-10-18-39(31)45-40;1-3-11-26(12-4-1)43-32-17-9-7-16-29(32)37-34(43)21-22-35-38(37)30-23-25(19-20-33(30)44(35)27-13-5-2-6-14-27)39-41-24-31-28-15-8-10-18-36(28)45-40(31)42-39;1-3-11-26(12-4-1)43-31-17-9-7-15-28(31)36-33(43)21-22-34-37(36)30-23-25(19-20-32(30)44(34)27-13-5-2-6-14-27)38-40-39(42-24-41-38)29-16-8-10-18-35(29)45-40/h1-26H;2*1-24H.

What are the key properties of 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1776.21 g/mol, XLogP of 33.33, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).