21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C194H112N8OS4 — CID 157402977

About 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 157402977) has the molecular formula C194H112N8OS4 and a molecular weight of 2699.35 g/mol. Its IUPAC name is 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

• Compound Name: 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• PubChem CID: 157402977
• Molecular Formula: C194H112N8OS4
• Molecular Weight: 2699.35 g/mol
• Exact Mass: 2696.78
• IUPAC Name: 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4ccc(-c5cccc(-c6nccc7c6sc6cc8c9ccccc9c9ccccc9c8cc67)c5)cc43)c2)cc1.c1ccc2c(-c3ccc4ccc5ccc(-c6cccc7c6sc6cc8c9ccccc9c9ccccc9c8cc67)nc5c4n3)cccc2c1.c1ccc2c(c1)oc1cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-c4cccc5c4sc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc12.c1ccc2cc3cc(-c4ccnc(-c5nccc6c5sc5cc7c8ccccc8c8ccccc8c7cc56)c4)ccc3cc2c1
• InChI: InChI=1S/C53H30N2OS.C53H32N2S.C46H26N2S.C42H24N2S/c1-3-14-35-33(12-1)34-13-2-4-15-36(34)44-30-52-45(29-43(35)44)41-19-11-20-42(53(41)57-52)47-28-32(55-48-21-8-5-16-37(48)38-17-6-9-22-49(38)55)27-46(54-47)31-24-25-40-39-18-7-10-23-50(39)56-51(40)26-31;1-2-12-33(13-3-1)35-15-11-17-38(29-35)55-49-23-9-8-22-43(49)44-25-24-36(30-50(44)55)34-14-10-16-37(28-34)52-53-45(26-27-54-52)48-31-46-41-20-6-4-18-39(41)40-19-5-7-21-42(40)47(46)32-51(48)56-53;1-2-11-30-27(9-1)10-7-16-35(30)41-23-21-28-19-20-29-22-24-42(48-45(29)44(28)47-41)37-18-8-17-36-40-25-38-33-14-5-3-12-31(33)32-13-4-6-15-34(32)39(38)26-43(40)49-46(36)37;1-2-8-26-20-30-21-27(13-14-28(30)19-25(26)7-1)29-15-17-43-39(22-29)41-42-35(16-18-44-41)38-23-36-33-11-5-3-9-31(33)32-10-4-6-12-34(32)37(36)24-40(38)45-42/h1-30H;1-32H;1-26H;1-24H
• InChIKey: BNJRUZSXJAPKFZ-UHFFFAOYSA-N
• XLogP: 55.29
• TPSA: 100.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2699.35
LogP ≤ 5	55.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The IUPAC name of 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 157402977) is 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

What is the SMILES notation for 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The canonical SMILES for 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is c1ccc(-c2cccc(-n3c4ccccc4c4ccc(-c5cccc(-c6nccc7c6sc6cc8c9ccccc9c9ccccc9c8cc67)c5)cc43)c2)cc1.c1ccc2c(-c3ccc4ccc5ccc(-c6cccc7c6sc6cc8c9ccccc9c9ccccc9c8cc67)nc5c4n3)cccc2c1.c1ccc2c(c1)oc1cc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-c4cccc5c4sc4cc6c7ccccc7c7ccccc7c6cc45)n3)ccc12.c1ccc2cc3cc(-c4ccnc(-c5nccc6c5sc5cc7c8ccccc8c8ccccc8c7cc56)c4)ccc3cc2c1.

What is the InChIKey of 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The InChIKey is BNJRUZSXJAPKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2OS.C53H32N2S.C46H26N2S.C42H24N2S/c1-3-14-35-33(12-1)34-13-2-4-15-36(34)44-30-52-45(29-43(35)44)41-19-11-20-42(53(41)57-52)47-28-32(55-48-21-8-5-16-37(48)38-17-6-9-22-49(38)55)27-46(54-47)31-24-25-40-39-18-7-10-23-50(39)56-51(40)26-31;1-2-12-33(13-3-1)35-15-11-17-38(29-35)55-49-23-9-8-22-43(49)44-25-24-36(30-50(44)55)34-14-10-16-37(28-34)52-53-45(26-27-54-52)48-31-46-41-20-6-4-18-39(41)40-19-5-7-21-42(40)47(46)32-51(48)56-53;1-2-11-30-27(9-1)10-7-16-35(30)41-23-21-28-19-20-29-22-24-42(48-45(29)44(28)47-41)37-18-8-17-36-40-25-38-33-14-5-3-12-31(33)32-13-4-6-15-34(32)39(38)26-43(40)49-46(36)37;1-2-8-26-20-30-21-27(13-14-28(30)19-25(26)7-1)29-15-17-43-39(22-29)41-42-35(16-18-44-41)38-23-36-33-11-5-3-9-31(33)32-10-4-6-12-34(32)37(36)24-40(38)45-42/h1-30H;1-32H;1-26H;1-24H.

What are the key properties of 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 2699.35 g/mol, XLogP of 55.29, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-anthracen-2-yl-2-pyridinyl)-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;9-[2-dibenzofuran-3-yl-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-4-pyridinyl]carbazole;2-naphthalen-1-yl-9-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)-1,10-phenanthroline;21-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]-23-thia-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 157402977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).