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

C112H70N10S2 — CID 158325699

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 158325699) has the molecular formula C112H70N10S2 and a molecular weight of 1620.00 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 158325699
• Molecular Formula: C112H70N10S2
• Molecular Weight: 1620.00 g/mol
• Exact Mass: 1618.52
• IUPAC Name: 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-c3cnc(-c4cccc5c4sc4cc6c(cc45)c4ccccc4n6-c4ccccc4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.c1ccc(-c2cccc(-c3cnc(-c4cccc5sc6ccc7c(c8ccccc8n7-c7ccccc7)c6c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1
• InChI: InChI=1S/2C56H35N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45;1-5-17-36(18-6-1)39-23-15-24-40(33-39)41-34-45(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)53(57-35-41)44-28-16-30-48-51(44)52-49(62-48)32-31-47-50(52)43-27-13-14-29-46(43)61(47)42-25-11-4-12-26-42/h2*1-35H
• InChIKey: GPJLQMCWCHFREY-UHFFFAOYSA-N
• XLogP: 29.47
• TPSA: 112.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.00
LogP ≤ 5	29.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 158325699) is 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

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

The canonical SMILES for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2cccc(-c3cnc(-c4cccc5c4sc4cc6c(cc45)c4ccccc4n6-c4ccccc4)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.c1ccc(-c2cccc(-c3cnc(-c4cccc5sc6ccc7c(c8ccccc8n7-c7ccccc7)c6c45)c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)cc1.

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

The InChIKey is GPJLQMCWCHFREY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H35N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45;1-5-17-36(18-6-1)39-23-15-24-40(33-39)41-34-45(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)53(57-35-41)44-28-16-30-48-51(44)52-49(62-48)32-31-47-50(52)43-27-13-14-29-46(43)61(47)42-25-11-4-12-26-42/h2*1-35H.

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

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1620.00 g/mol, XLogP of 29.47, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 158325699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).