2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

C138H84N12S3 — CID 165085004

About 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 165085004) has the molecular formula C138H84N12S3 and a molecular weight of 2006.47 g/mol. Its IUPAC name is 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 165085004
• Molecular Formula: C138H84N12S3
• Molecular Weight: 2006.47 g/mol
• Exact Mass: 2004.61
• IUPAC Name: 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7ccccc7)c56)ccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)ccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n7-c5ccccc5)ccc4c3n2)cc1
• InChI: InChI=1S/3C46H28N4S/c1-4-14-29(15-5-1)43-45-44(48-46(47-43)30-16-6-2-7-17-30)35-25-24-32(26-42(35)51-45)50-39-23-13-11-21-34(39)37-27-40-36(28-41(37)50)33-20-10-12-22-38(33)49(40)31-18-8-3-9-19-31;1-4-14-29(15-5-1)42-45-43(48-46(47-42)30-16-6-2-7-17-30)36-25-24-32(28-40(36)51-45)49-38-23-13-11-21-35(38)41-39(49)27-26-34-33-20-10-12-22-37(33)50(44(34)41)31-18-8-3-9-19-31;1-4-14-29(15-5-1)43-45-44(48-46(47-43)30-16-6-2-7-17-30)35-25-24-32(28-40(35)51-45)50-37-23-13-11-21-34(37)42-39(50)27-26-38-41(42)33-20-10-12-22-36(33)49(38)31-18-8-3-9-19-31/h3*1-28H
• InChIKey: VTFJTWNDYDTXHC-UHFFFAOYSA-N
• XLogP: 37.12
• TPSA: 106.92 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.47
LogP ≤ 5	37.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 165085004) is 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7ccccc7)c56)ccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)ccc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6cc7c(cc65)c5ccccc5n7-c5ccccc5)ccc4c3n2)cc1.

What is the InChIKey of 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is VTFJTWNDYDTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C46H28N4S/c1-4-14-29(15-5-1)43-45-44(48-46(47-43)30-16-6-2-7-17-30)35-25-24-32(26-42(35)51-45)50-39-23-13-11-21-34(39)37-27-40-36(28-41(37)50)33-20-10-12-22-38(33)49(40)31-18-8-3-9-19-31;1-4-14-29(15-5-1)42-45-43(48-46(47-42)30-16-6-2-7-17-30)36-25-24-32(28-40(36)51-45)49-38-23-13-11-21-35(38)41-39(49)27-26-34-33-20-10-12-22-37(33)50(44(34)41)31-18-8-3-9-19-31;1-4-14-29(15-5-1)43-45-44(48-46(47-43)30-16-6-2-7-17-30)35-25-24-32(28-40(35)51-45)50-37-23-13-11-21-34(37)42-39(50)27-26-38-41(42)33-20-10-12-22-36(33)49(38)31-18-8-3-9-19-31/h3*1-28H.

What are the key properties of 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2006.47 g/mol, XLogP of 37.12, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-7-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 165085004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).