4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C414H264F4N16O4S12 — CID 157157302

About 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 157157302) has the molecular formula C414H264F4N16O4S12 and a molecular weight of 5987.57 g/mol. Its IUPAC name is 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

• Compound Name: 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• PubChem CID: 157157302
• Molecular Formula: C414H264F4N16O4S12
• Molecular Weight: 5987.57 g/mol
• Exact Mass: 5981.75
• IUPAC Name: 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• SMILES: CC(C)c1ccccc1-c1ccccc1-c1ccc2c3ccc(-c4ccccc4-c4ccccc4C(C)C)cc3c3nc4c(-c5cccc6c5-c5ccccc5C6(C)C)sc(-c5cccc6c5-c5ccccc5C6(C)C)c4nc3c2c1.CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(-c7cccc(-c8ccccn8)c7)ccc6c6ccc(-c7cccc(-c8cccnc8)c7)cc6c5nc34)cccc21.CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(-c7ccccc7-c7cc(F)cc(F)c7)ccc6c6ccc(-c7ccccc7-c7cc(F)cc(F)c7)cc6c5nc34)cccc21.CC1(C)c2ccccc2-c2ccc(-c3sc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nc5c6cc(-c7ccc8c(c7)sc7ccccc78)ccc6c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6c5nc34)cc21.c1ccc2c(c1)oc1c(-c3sc(-c4cccc5c4oc4ccccc45)c4nc5c6cc(-c7cccc8oc9ccccc9c78)ccc6c6ccc(-c7cccc8oc9ccccc9c78)cc6c5nc34)cccc12.c1ccc2sc(-c3ccc4c5ccc(-c6nc7ccccc7s6)cc5c5nc6c(-c7cccc8sc9ccccc9c78)sc(-c7cccc8sc9ccccc9c78)c6nc5c4c3)nc2c1
• InChI: InChI=1S/C78H62N2S.C72H46F4N2S.C72H46N2S3.C70H48N4S.C66H34N2O4S.C56H28N4S5/c1-45(2)49-23-9-13-27-53(49)55-29-15-11-25-51(55)47-39-41-57-58-42-40-48(52-26-12-16-30-56(52)54-28-14-10-24-50(54)46(3)4)44-64(58)72-71(63(57)43-47)79-73-74(80-72)76(62-34-22-38-68-70(62)60-32-18-20-36-66(60)78(68,7)8)81-75(73)61-33-21-37-67-69(61)59-31-17-19-35-65(59)77(67,5)6;1-71(2)59-23-11-9-19-53(59)63-55(21-13-25-61(63)71)69-67-68(70(79-69)56-22-14-26-62-64(56)54-20-10-12-24-60(54)72(62,3)4)78-66-58-36-40(48-16-6-8-18-50(48)42-33-45(75)38-46(76)34-42)28-30-52(58)51-29-27-39(35-57(51)65(66)77-67)47-15-5-7-17-49(47)41-31-43(73)37-44(74)32-41;1-71(2)57-17-9-5-13-47(57)49-29-25-43(35-59(49)71)69-67-68(70(77-69)44-26-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-44)74-66-56-34-40(42-24-32-54-52-16-8-12-20-62(52)76-64(54)38-42)22-28-46(56)45-27-21-39(33-55(45)65(66)73-67)41-23-31-53-51-15-7-11-19-61(51)75-63(53)37-41;1-69(2)56-25-7-5-21-50(56)61-52(23-13-27-58(61)69)67-65-66(68(75-67)53-24-14-28-59-62(53)51-22-6-8-26-57(51)70(59,3)4)74-64-55-39-45(42-17-12-19-46(37-42)60-29-9-10-35-72-60)31-33-49(55)48-32-30-44(38-54(48)63(64)73-65)41-16-11-18-43(36-41)47-20-15-34-71-40-47;1-5-23-51-41(13-1)43-19-9-21-47(63(43)71-51)65-61-62(66(73-65)48-22-10-20-44-42-14-2-6-24-52(42)72-64(44)48)68-60-50-34-36(38-18-12-28-56-58(38)46-16-4-8-26-54(46)70-56)30-32-40(50)39-31-29-35(33-49(39)59(60)67-61)37-17-11-27-55-57(37)45-15-3-7-25-53(45)69-55;1-5-17-41-33(11-1)47-35(13-9-21-45(47)61-41)53-51-52(54(65-53)36-14-10-22-46-48(36)34-12-2-6-18-42(34)62-46)60-50-38-28-30(56-58-40-16-4-8-20-44(40)64-56)24-26-32(38)31-25-23-29(27-37(31)49(50)59-51)55-57-39-15-3-7-19-43(39)63-55/h9-46H,1-8H3;5-38H,1-4H3;5-38H,1-4H3;5-40H,1-4H3;1-34H;1-28H
• InChIKey: ALYPZDWPTCECJJ-UHFFFAOYSA-N
• XLogP: 119.25
• TPSA: 258.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 450
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5987.57
LogP ≤ 5	119.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The IUPAC name of 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 157157302) is 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

What is the SMILES notation for 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The canonical SMILES for 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CC(C)c1ccccc1-c1ccccc1-c1ccc2c3ccc(-c4ccccc4-c4ccccc4C(C)C)cc3c3nc4c(-c5cccc6c5-c5ccccc5C6(C)C)sc(-c5cccc6c5-c5ccccc5C6(C)C)c4nc3c2c1.CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(-c7cccc(-c8ccccn8)c7)ccc6c6ccc(-c7cccc(-c8cccnc8)c7)cc6c5nc34)cccc21.CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(-c7ccccc7-c7cc(F)cc(F)c7)ccc6c6ccc(-c7ccccc7-c7cc(F)cc(F)c7)cc6c5nc34)cccc21.CC1(C)c2ccccc2-c2ccc(-c3sc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4nc5c6cc(-c7ccc8c(c7)sc7ccccc78)ccc6c6ccc(-c7ccc8c(c7)sc7ccccc78)cc6c5nc34)cc21.c1ccc2c(c1)oc1c(-c3sc(-c4cccc5c4oc4ccccc45)c4nc5c6cc(-c7cccc8oc9ccccc9c78)ccc6c6ccc(-c7cccc8oc9ccccc9c78)cc6c5nc34)cccc12.c1ccc2sc(-c3ccc4c5ccc(-c6nc7ccccc7s6)cc5c5nc6c(-c7cccc8sc9ccccc9c78)sc(-c7cccc8sc9ccccc9c78)c6nc5c4c3)nc2c1.

What is the InChIKey of 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The InChIKey is ALYPZDWPTCECJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H62N2S.C72H46F4N2S.C72H46N2S3.C70H48N4S.C66H34N2O4S.C56H28N4S5/c1-45(2)49-23-9-13-27-53(49)55-29-15-11-25-51(55)47-39-41-57-58-42-40-48(52-26-12-16-30-56(52)54-28-14-10-24-50(54)46(3)4)44-64(58)72-71(63(57)43-47)79-73-74(80-72)76(62-34-22-38-68-70(62)60-32-18-20-36-66(60)78(68,7)8)81-75(73)61-33-21-37-67-69(61)59-31-17-19-35-65(59)77(67,5)6;1-71(2)59-23-11-9-19-53(59)63-55(21-13-25-61(63)71)69-67-68(70(79-69)56-22-14-26-62-64(56)54-20-10-12-24-60(54)72(62,3)4)78-66-58-36-40(48-16-6-8-18-50(48)42-33-45(75)38-46(76)34-42)28-30-52(58)51-29-27-39(35-57(51)65(66)77-67)47-15-5-7-17-49(47)41-31-43(73)37-44(74)32-41;1-71(2)57-17-9-5-13-47(57)49-29-25-43(35-59(49)71)69-67-68(70(77-69)44-26-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-44)74-66-56-34-40(42-24-32-54-52-16-8-12-20-62(52)76-64(54)38-42)22-28-46(56)45-27-21-39(33-55(45)65(66)73-67)41-23-31-53-51-15-7-11-19-61(51)75-63(53)37-41;1-69(2)56-25-7-5-21-50(56)61-52(23-13-27-58(61)69)67-65-66(68(75-67)53-24-14-28-59-62(53)51-22-6-8-26-57(51)70(59,3)4)74-64-55-39-45(42-17-12-19-46(37-42)60-29-9-10-35-72-60)31-33-49(55)48-32-30-44(38-54(48)63(64)73-65)41-16-11-18-43(36-41)47-20-15-34-71-40-47;1-5-23-51-41(13-1)43-19-9-21-47(63(43)71-51)65-61-62(66(73-65)48-22-10-20-44-42-14-2-6-24-52(42)72-64(44)48)68-60-50-34-36(38-18-12-28-56-58(38)46-16-4-8-26-54(46)70-56)30-32-40(50)39-31-29-35(33-49(39)59(60)67-61)37-17-11-27-55-57(37)45-15-3-7-25-53(45)69-55;1-5-17-41-33(11-1)47-35(13-9-21-45(47)61-41)53-51-52(54(65-53)36-14-10-22-46-48(36)34-12-2-6-18-42(34)62-46)60-50-38-28-30(56-58-40-16-4-8-20-44(40)64-56)24-26-32(38)31-25-23-29(27-37(31)49(50)59-51)55-57-39-15-3-7-19-43(39)63-55/h9-46H,1-8H3;5-38H,1-4H3;5-38H,1-4H3;5-40H,1-4H3;1-34H;1-28H.

What are the key properties of 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 5987.57 g/mol, XLogP of 119.25, 32 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-bis(1,3-benzothiazol-2-yl)-17,19-di(dibenzothiophen-1-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-bis[2-(3,5-difluorophenyl)phenyl]-17,19-bis(9,9-dimethylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[2-(2-propan-2-ylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis(9,9-dimethylfluoren-4-yl)-4-(3-pyridin-2-ylphenyl)-11-(3-pyridin-3-ylphenyl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzofuran-1-yl)-17,19-di(dibenzofuran-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;4,11-di(dibenzothiophen-3-yl)-17,19-bis(9,9-dimethylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 157157302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).