20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C194H113N11O3S2 — CID 157401157

About 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 157401157) has the molecular formula C194H113N11O3S2 and a molecular weight of 2710.25 g/mol. Its IUPAC name is 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 157401157
• Molecular Formula: C194H113N11O3S2
• Molecular Weight: 2710.25 g/mol
• Exact Mass: 2707.85
• IUPAC Name: 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
• SMILES: c1cc(-c2cnc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ncc6oc7cc8c9ccccc9c9ccccc9c8cc7c6n5)c4)n3)c2)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)cc(-c5cccc6ccccc56)c4)cc32)cc1.c1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1nc(-c2ccc4c(c2)oc2ccc(-n5c6ccccc6c6ccccc65)cc24)ncc13
• InChI: InChI=1S/C58H35NS.C49H29N5O.C46H25N3OS.C41H24N2O/c1-2-15-42(16-3-1)59-55-24-11-10-22-49(55)50-27-25-38(33-56(50)59)40-29-39(30-41(31-40)44-23-12-14-36-13-4-5-17-43(36)44)37-26-28-57-53(32-37)54-34-51-47-20-8-6-18-45(47)46-19-7-9-21-48(46)52(51)35-58(54)60-57;1-3-13-30(14-4-1)32-17-11-19-34(25-32)48-52-47(31-15-5-2-6-16-31)53-49(54-48)35-20-12-18-33(26-35)46-50-29-44-45(51-46)42-27-40-38-23-9-7-21-36(38)37-22-8-10-24-39(37)41(40)28-43(42)55-44;1-3-11-30-28(9-1)29-10-2-4-12-31(29)36-24-44-38(23-35(30)36)39-25-47-45(48-46(39)51-44)26-17-19-34-37-22-27(18-20-42(37)50-43(34)21-26)49-40-15-7-5-13-32(40)33-14-6-8-16-41(33)49;1-3-14-30-28(12-1)29-13-2-4-15-31(29)35-23-40-36(22-34(30)35)37-21-26(24-42-41(37)44-40)25-10-9-11-27(20-25)43-38-18-7-5-16-32(38)33-17-6-8-19-39(33)43/h1-35H;1-29H;1-25H;1-24H
• InChIKey: BNEHEJVEDFYWEL-UHFFFAOYSA-N
• XLogP: 53.29
• TPSA: 157.33 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2710.25
LogP ≤ 5	53.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 157401157) is 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is c1cc(-c2cnc3oc4cc5c6ccccc6c6ccccc6c5cc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ncc6oc7cc8c9ccccc9c9ccccc9c8cc7c6n5)c4)n3)c2)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4cc(-c5ccc6sc7cc8c9ccccc9c9ccccc9c8cc7c6c5)cc(-c5cccc6ccccc56)c4)cc32)cc1.c1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1nc(-c2ccc4c(c2)oc2ccc(-n5c6ccccc6c6ccccc65)cc24)ncc13.

What is the InChIKey of 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The InChIKey is BNEHEJVEDFYWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35NS.C49H29N5O.C46H25N3OS.C41H24N2O/c1-2-15-42(16-3-1)59-55-24-11-10-22-49(55)50-27-25-38(33-56(50)59)40-29-39(30-41(31-40)44-23-12-14-36-13-4-5-17-43(36)44)37-26-28-57-53(32-37)54-34-51-47-20-8-6-18-45(47)46-19-7-9-21-48(46)52(51)35-58(54)60-57;1-3-13-30(14-4-1)32-17-11-19-34(25-32)48-52-47(31-15-5-2-6-16-31)53-49(54-48)35-20-12-18-33(26-35)46-50-29-44-45(51-46)42-27-40-38-23-9-7-21-36(38)37-22-8-10-24-39(37)41(40)28-43(42)55-44;1-3-11-30-28(9-1)29-10-2-4-12-31(29)36-24-44-38(23-35(30)36)39-25-47-45(48-46(39)51-44)26-17-19-34-37-22-27(18-20-42(37)50-43(34)21-26)49-40-15-7-5-13-32(40)33-14-6-8-16-41(33)49;1-3-14-30-28(12-1)29-13-2-4-15-31(29)35-23-40-36(22-34(30)35)37-21-26(24-42-41(37)44-40)25-10-9-11-27(20-25)43-38-18-7-5-16-32(38)33-17-6-8-19-39(33)43/h1-35H;1-29H;1-25H;1-24H.

What are the key properties of 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 2710.25 g/mol, XLogP of 53.29, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(8-carbazol-9-yldibenzofuran-3-yl)-23-thia-19,21-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;19-(3-carbazol-9-ylphenyl)-23-oxa-21-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;2-[3-naphthalen-1-yl-5-(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-19-yl)phenyl]-9-phenylcarbazole;19-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-18,20-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 157401157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).