7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C171H105N15S3 — CID 163444187

About 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 163444187) has the molecular formula C171H105N15S3 and a molecular weight of 2466.03 g/mol. Its IUPAC name is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 163444187
• Molecular Formula: C171H105N15S3
• Molecular Weight: 2466.03 g/mol
• Exact Mass: 2463.78
• IUPAC Name: 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4ccc6c(c7ccccc7n6-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c45)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c6cc7c(cc6n(-c6cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c6)c5c4)sc4ccccc47)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c6cc7sc8ccccc8c7cc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c5c4)c3c2)cc1
• InChI: InChI=1S/3C57H35N5S/c1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-49(43)61(50(44)32-39)42-28-30-45-47-35-54-48(46-24-11-13-26-53(46)63-54)34-52(47)62(51(45)33-42)41-22-14-21-40(31-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38;1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-49(43)61(50(44)32-39)42-28-30-45-47-34-48-46-24-11-13-26-53(46)63-54(48)35-52(47)62(51(45)33-42)41-22-14-21-40(31-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38;1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-47(43)62(50(44)34-39)42-28-30-46-52(35-42)63-51-32-31-49-53(54(46)51)45-24-11-13-26-48(45)61(49)41-22-14-21-40(33-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38/h3*1-35H
• InChIKey: BBCBVQYAWNPVLD-UHFFFAOYSA-N
• XLogP: 45.31
• TPSA: 145.59 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2466.03
LogP ≤ 5	45.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 163444187) is 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4ccc6c(c7ccccc7n6-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c45)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c6cc7c(cc6n(-c6cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c6)c5c4)sc4ccccc47)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c6cc7sc8ccccc8c7cc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c5c4)c3c2)cc1.

What is the InChIKey of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is BBCBVQYAWNPVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C57H35N5S/c1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-49(43)61(50(44)32-39)42-28-30-45-47-35-54-48(46-24-11-13-26-53(46)63-54)34-52(47)62(51(45)33-42)41-22-14-21-40(31-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38;1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-49(43)61(50(44)32-39)42-28-30-45-47-34-48-46-24-11-13-26-53(46)63-54(48)35-52(47)62(51(45)33-42)41-22-14-21-40(31-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38;1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-47(43)62(50(44)34-39)42-28-30-46-52(35-42)63-51-32-31-49-53(54(46)51)45-24-11-13-26-48(45)61(49)41-22-14-21-40(33-41)57-59-55(37-17-6-2-7-18-37)58-56(60-57)38-19-8-3-9-20-38/h3*1-35H.

What are the key properties of 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 2466.03 g/mol, XLogP of 45.31, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-b]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-b]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-phenylcarbazol-9-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 163444187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).