4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C₂₈₉H₁₅₉N₁₉O₁₀S₂ — CID 159767874

About 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 159767874) has the molecular formula C₂₈₉H₁₅₉N₁₉O₁₀S₂ and a molecular weight of 4121.71 g/mol. Its IUPAC name is 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 159767874
• Molecular Formula: C₂₈₉H₁₅₉N₁₉O₁₀S₂
• Molecular Weight: 4121.71 g/mol
• Exact Mass: 4118.20
• IUPAC Name: 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: N#Cc1ccc(-c2nc3oc4ccccc4c3nc2-n2c3ccccc3c3c4cc(-c5ccc6oc7ccccc7c6c5)ccc4c4c5cc6ccccc6cc5oc4c32)cc1.c1ccc(-c2cccc(-c3nc4c(nc3-n3c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c53)oc3ccccc34)c2)cc1.c1ccc(-c2nc3c(nc2-c2ccc(-n4c5cc6ccccc6cc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c54)cc2)sc2ccccc23)cc1.c1ccc(-c2nc3c(nc2-c2cccc(-n4c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c54)c2)oc2ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1.c1ccc2cc3c(cc2c1)oc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5ccccc35)oc3ccccc34)c12
• InChI: InChI=1S/C55H28N4O3.C52H29N3OS.2C48H27N3O2.C46H25N3O2.C40H23N3S/c56-29-30-17-19-31(20-18-30)50-54(57-51-39-13-5-8-16-45(39)62-55(51)58-50)59-43-14-6-3-12-38(43)48-41-26-34(35-22-24-46-40(25-35)36-11-4-7-15-44(36)60-46)21-23-37(41)49-42-27-32-9-1-2-10-33(32)28-47(42)61-53(49)52(48)59;1-2-12-30(13-3-1)47-48(54-52-49(53-47)39-20-10-11-21-44(39)57-52)31-22-24-36(25-23-31)55-42-28-34-16-6-4-14-32(34)26-40(42)45-37-18-8-9-19-38(37)46-41-27-33-15-5-7-17-35(33)29-43(41)56-51(46)50(45)55;1-2-13-28(14-3-1)29-17-12-18-32(25-29)43-47(50-48-44(49-43)36-22-9-11-24-39(36)53-48)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-30-15-4-5-16-31(30)27-40(37)52-46(42)45(41)51;1-2-13-28(14-3-1)43-44(50-48-45(49-43)36-22-9-11-24-39(36)53-48)31-17-12-18-32(25-31)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-29-15-4-5-16-30(29)27-40(37)52-47(42)46(41)51;1-2-14-28-25-38-35(24-27(28)13-1)40-31-18-6-5-17-30(31)39-33-19-7-9-22-36(33)49(43(39)44(40)50-38)45-41(32-21-11-15-26-12-3-4-16-29(26)32)48-46-42(47-45)34-20-8-10-23-37(34)51-46;1-2-13-25(14-3-1)37-40(42-31-20-10-9-19-30(31)41-37)43-32-21-11-8-18-29(32)34-27-16-6-7-17-28(27)36-35-26-15-5-4-12-24(26)22-23-33(35)44-39(36)38(34)43/h1-28H;1-29H;2*1-27H;1-25H;1-23H
• InChIKey: NFSRTYSFQNQUAU-UHFFFAOYSA-N
• XLogP: 79.01
• TPSA: 339.45 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 320
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4121.71
LogP ≤ 5	79.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 159767874) is 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is N#Cc1ccc(-c2nc3oc4ccccc4c3nc2-n2c3ccccc3c3c4cc(-c5ccc6oc7ccccc7c6c5)ccc4c4c5cc6ccccc6cc5oc4c32)cc1.c1ccc(-c2cccc(-c3nc4c(nc3-n3c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c53)oc3ccccc34)c2)cc1.c1ccc(-c2nc3c(nc2-c2ccc(-n4c5cc6ccccc6cc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c54)cc2)sc2ccccc23)cc1.c1ccc(-c2nc3c(nc2-c2cccc(-n4c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c54)c2)oc2ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1.c1ccc2cc3c(cc2c1)oc1c3c2ccccc2c2c3ccccc3n(-c3nc4c(nc3-c3cccc5ccccc35)oc3ccccc34)c12.

What is the InChIKey of 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is NFSRTYSFQNQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H28N4O3.C52H29N3OS.2C48H27N3O2.C46H25N3O2.C40H23N3S/c56-29-30-17-19-31(20-18-30)50-54(57-51-39-13-5-8-16-45(39)62-55(51)58-50)59-43-14-6-3-12-38(43)48-41-26-34(35-22-24-46-40(25-35)36-11-4-7-15-44(36)60-46)21-23-37(41)49-42-27-32-9-1-2-10-33(32)28-47(42)61-53(49)52(48)59;1-2-12-30(13-3-1)47-48(54-52-49(53-47)39-20-10-11-21-44(39)57-52)31-22-24-36(25-23-31)55-42-28-34-16-6-4-14-32(34)26-40(42)45-37-18-8-9-19-38(37)46-41-27-33-15-5-7-17-35(33)29-43(41)56-51(46)50(45)55;1-2-13-28(14-3-1)29-17-12-18-32(25-29)43-47(50-48-44(49-43)36-22-9-11-24-39(36)53-48)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-30-15-4-5-16-31(30)27-40(37)52-46(42)45(41)51;1-2-13-28(14-3-1)43-44(50-48-45(49-43)36-22-9-11-24-39(36)53-48)31-17-12-18-32(25-31)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-29-15-4-5-16-30(29)27-40(37)52-47(42)46(41)51;1-2-14-28-25-38-35(24-27(28)13-1)40-31-18-6-5-17-30(31)39-33-19-7-9-22-36(33)49(43(39)44(40)50-38)45-41(32-21-11-15-26-12-3-4-16-29(26)32)48-46-42(47-45)34-20-8-10-23-37(34)51-46;1-2-13-25(14-3-1)37-40(42-31-20-10-9-19-30(31)41-37)43-32-21-11-8-18-29(32)34-27-16-6-7-17-28(27)36-35-26-15-5-4-12-24(26)22-23-33(35)44-39(36)38(34)43/h1-28H;1-29H;2*1-27H;1-25H;1-23H.

What are the key properties of 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 4121.71 g/mol, XLogP of 79.01, 16 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(13-dibenzofuran-2-yl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11(16),12,14,18,20,22,24,26-tridecaen-3-yl)-[1]benzofuro[2,3-b]pyrazin-3-yl]benzonitrile;3-(3-naphthalen-1-yl-[1]benzofuro[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;32-[4-(2-phenyl-[1]benzothiolo[2,3-b]pyrazin-3-yl)phenyl]-3-oxa-32-azaoctacyclo[19.11.0.02,14.04,13.06,11.015,20.022,31.024,29]dotriaconta-1(21),2(14),4,6,8,10,12,15,17,19,22,24,26,28,30-pentadecaene;3-[2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyrazin-3-yl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 159767874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159767874 — identifiers, structure, computed properties (public domain)

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