12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C171H105N15O2S — CID 163943573

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 163943573) has the molecular formula C171H105N15O2S and a molecular weight of 2433.89 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 163943573
• Molecular Formula: C171H105N15O2S
• Molecular Weight: 2433.89 g/mol
• Exact Mass: 2431.83
• IUPAC Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)oc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c6c7c(ccc6n(-c6cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c6)c5c4)oc4ccccc47)c3c2)cc1
• InChI: InChI=1S/2C57H35N5O.C57H35N5S/c1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-47(43)61(49(44)34-39)42-28-30-45-50(35-42)62(48-31-32-52-54(53(45)48)46-24-11-13-26-51(46)63-52)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;2*1-4-15-36(16-5-1)39-27-29-45-43-23-10-12-25-49(43)61(51(45)34-39)42-28-30-46-48-32-31-47-44-24-11-13-26-50(44)62(53(47)54(48)63-52(46)35-42)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: RTDPYXRMRMIPPA-UHFFFAOYSA-N
• XLogP: 44.37
• TPSA: 171.87 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.89
LogP ≤ 5	44.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 163943573) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)oc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c(c4)sc4c5ccc5c6ccccc6n(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6)c54)c3c2)cc1.c1ccc(-c2ccc3c4ccccc4n(-c4ccc5c6c7c(ccc6n(-c6cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c6)c5c4)oc4ccccc47)c3c2)cc1.

What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is RTDPYXRMRMIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C57H35N5O.C57H35N5S/c1-4-15-36(16-5-1)39-27-29-44-43-23-10-12-25-47(43)61(49(44)34-39)42-28-30-45-50(35-42)62(48-31-32-52-54(53(45)48)46-24-11-13-26-51(46)63-52)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;2*1-4-15-36(16-5-1)39-27-29-45-43-23-10-12-25-49(43)61(51(45)34-39)42-28-30-46-48-32-31-47-44-24-11-13-26-50(44)62(53(47)54(48)63-52(46)35-42)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 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 2433.89 g/mol, XLogP of 44.37, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-(2-phenylcarbazol-9-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 163943573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).