5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

C155H97N9S3 — CID 160603337

About 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (PubChem CID 160603337) has the molecular formula C155H97N9S3 and a molecular weight of 2181.74 g/mol. Its IUPAC name is 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
• PubChem CID: 160603337
• Molecular Formula: C155H97N9S3
• Molecular Weight: 2181.74 g/mol
• Exact Mass: 2179.70
• IUPAC Name: 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2c4sc5c(-c6ccccc6)cccc5c4c(-c4cccc5ccccc45)cc2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3c(c2)c2c4sc5c(-c6ccccc6)cccc5c4c(-c4ccccc4)cc2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ccccc7)ccc6n5-c5ccc(-c6cn7ccccc7n6)cc5)c4c3c2)cc1
• InChI: InChI=1S/C56H35N3S.C52H33N3S.C47H29N3S/c1-5-17-36(18-6-1)41-31-32-50-47(33-41)53-51(59(50)56-57-48(39-22-9-3-10-23-39)35-49(58-56)40-24-11-4-12-25-40)34-46(44-29-15-26-37-21-13-14-27-42(37)44)52-45-30-16-28-43(54(45)60-55(52)53)38-19-7-2-8-20-38;1-6-17-34(18-7-1)39-29-30-46-43(31-39)49-47(55(46)52-53-44(37-23-12-4-13-24-37)33-45(54-52)38-25-14-5-15-26-38)32-42(36-21-10-3-11-22-36)48-41-28-16-27-40(50(41)56-51(48)49)35-19-8-2-9-20-35;1-3-11-30(12-4-1)33-20-24-41-38(27-33)44-45-39-28-34(31-13-5-2-6-14-31)21-25-42(39)51-47(45)37-16-8-7-15-36(37)46(44)50(41)35-22-18-32(19-23-35)40-29-49-26-10-9-17-43(49)48-40/h1-35H;1-33H;1-29H
• InChIKey: REOFYGTYEFLRLH-UHFFFAOYSA-N
• XLogP: 42.66
• TPSA: 83.65 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.74
LogP ≤ 5	42.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (CID 160603337) is 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

What is the SMILES notation for 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The canonical SMILES for 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is c1ccc(-c2ccc3c(c2)c2c4sc5c(-c6ccccc6)cccc5c4c(-c4cccc5ccccc45)cc2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3c(c2)c2c4sc5c(-c6ccccc6)cccc5c4c(-c4ccccc4)cc2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ccccc7)ccc6n5-c5ccc(-c6cn7ccccc7n6)cc5)c4c3c2)cc1.

What is the InChIKey of 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The InChIKey is REOFYGTYEFLRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S.C52H33N3S.C47H29N3S/c1-5-17-36(18-6-1)41-31-32-50-47(33-41)53-51(59(50)56-57-48(39-22-9-3-10-23-39)35-49(58-56)40-24-11-4-12-25-40)34-46(44-29-15-26-37-21-13-14-27-42(37)44)52-45-30-16-28-43(54(45)60-55(52)53)38-19-7-2-8-20-38;1-6-17-34(18-7-1)39-29-30-46-43(31-39)49-47(55(46)52-53-44(37-23-12-4-13-24-37)33-45(54-52)38-25-14-5-15-26-38)32-42(36-21-10-3-11-22-36)48-41-28-16-27-40(50(41)56-51(48)49)35-19-8-2-9-20-35;1-3-11-30(12-4-1)33-20-24-41-38(27-33)44-45-39-28-34(31-13-5-2-6-14-31)21-25-42(39)51-47(45)37-16-8-7-15-36(37)46(44)50(41)35-22-18-32(19-23-35)40-29-49-26-10-9-17-43(49)48-40/h1-35H;1-33H;1-29H.

What are the key properties of 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene has a molecular weight of 2181.74 g/mol, XLogP of 42.66, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenylpyrimidin-2-yl)-7-naphthalen-1-yl-2,11-diphenyl-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2,7,11-triphenyl-[1]benzothiolo[3,2-c]carbazole;18-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-5,22-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is sourced from PubChem (CID 160603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).