17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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

C422H266F8N14O20S6 — CID 162012802

About 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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 (PubChem CID 162012802) has the molecular formula C422H266F8N14O20S6 and a molecular weight of 6197.23 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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.

Molecular Properties

• Compound Name: 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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
• PubChem CID: 162012802
• Molecular Formula: C422H266F8N14O20S6
• Molecular Weight: 6197.23 g/mol
• Exact Mass: 6191.84
• IUPAC Name: 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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
• SMILES: CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(C(=O)O)cc7)ccc6c6ccc(-c7ccc(C(=O)O)cc7)cc6c5nc34)cccc21.CC1(C)c2ccccc2-c2cc(-c3sc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4nc5c6cc(-c7ccc(F)cc7)ccc6c6ccc(-c7ccc(F)cc7)cc6c5nc34)ccc21.Cc1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1.O=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)sc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)c5nc4c3c2)cc1.O=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1.O=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
• InChI: InChI=1S/C98H78N2O4S.C82H46N2O4S.C68H40N4O4S.C60H40F2N2S.C58H32F6N2O2S.C56H30N2O6S/c1-93(2,3)59-37-43-65-66-44-38-60(94(4,5)6)50-80(66)97(79(65)49-59)75-23-15-13-19-69(75)83-71(21-17-25-77(83)97)89-87-88(100-86-74-48-58(54-29-33-56(34-30-54)92(103)104)36-42-64(74)63-41-35-57(47-73(63)85(86)99-87)53-27-31-55(32-28-53)91(101)102)90(105-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)98(78)81-51-61(95(7,8)9)39-45-67(81)68-46-40-62(52-82(68)98)96(10,11)12;85-79(86)47-35-31-45(32-36-47)49-39-41-51-52-42-40-50(46-33-37-48(38-34-46)80(87)88)44-62(52)74-73(61(51)43-49)83-75-76(84-74)78(60-22-14-30-70-72(60)58-20-6-12-28-68(58)82(70)65-25-9-3-17-55(65)56-18-4-10-26-66(56)82)89-77(75)59-21-13-29-69-71(59)57-19-5-11-27-67(57)81(69)63-23-7-1-15-53(63)54-16-2-8-24-64(54)81;73-67(74)53-23-9-7-19-45(53)39-27-31-47-48-32-28-40(46-20-8-10-24-54(46)68(75)76)36-56(48)62-61(55(47)35-39)69-63-64(70-62)66(42-30-34-52-50-22-12-14-26-58(50)72(60(52)38-42)44-17-5-2-6-18-44)77-65(63)41-29-33-51-49-21-11-13-25-57(49)71(59(51)37-41)43-15-3-1-4-16-43;1-59(2)49-11-7-5-9-43(49)45-31-37(19-27-51(45)59)57-55-56(58(65-57)38-20-28-52-46(32-38)44-10-6-8-12-50(44)60(52,3)4)64-54-48-30-36(34-15-23-40(62)24-16-34)18-26-42(48)41-25-17-35(29-47(41)53(54)63-55)33-13-21-39(61)22-14-33;1-29-17-21-35(46(25-29)58(62,63)64)32-19-23-37-36-22-18-31(34-24-20-33(26-30(34)2)57(59,60)61)27-44(36)49-50(45(37)28-32)66-52-51(65-49)55(42-13-7-11-40-38-9-3-5-15-47(38)67-53(40)42)69-56(52)43-14-8-12-41-39-10-4-6-16-48(39)68-54(41)43;59-55(60)39-15-3-1-11-31(39)29-23-25-33-34-26-24-30(32-12-2-4-16-40(32)56(61)62)28-44(34)48-47(43(33)27-29)57-49-50(58-48)54(42-20-10-18-38-36-14-6-8-22-46(36)64-52(38)42)65-53(49)41-19-9-17-37-35-13-5-7-21-45(35)63-51(37)41/h13-52H,1-12H3,(H,101,102)(H,103,104);1-44H,(H,85,86)(H,87,88);1-38H,(H,73,74)(H,75,76);5-32H,1-4H3;3-28H,1-2H3;1-28H,(H,59,60)(H,61,62)
• InChIKey: YTRUWSAAHKFKRL-UHFFFAOYSA-N
• XLogP: 112.40
• TPSA: 515.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 34
• Heavy Atoms: 470
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6197.23
LogP ≤ 5	112.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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?

The IUPAC name of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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 (CID 162012802) is 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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.

What is the SMILES notation for 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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?

The canonical SMILES for 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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 is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(C(=O)O)cc7)ccc6c6ccc(-c7ccc(C(=O)O)cc7)cc6c5nc34)cccc21.CC1(C)c2ccccc2-c2cc(-c3sc(-c4ccc5c(c4)-c4ccccc4C5(C)C)c4nc5c6cc(-c7ccc(F)cc7)ccc6c6ccc(-c7ccc(F)cc7)cc6c5nc34)ccc21.Cc1ccc(-c2ccc3c4ccc(-c5ccc(C(F)(F)F)cc5C)cc4c4nc5c(-c6cccc7c6oc6ccccc67)sc(-c6cccc7c6oc6ccccc67)c5nc4c3c2)c(C(F)(F)F)c1.O=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)sc(-c6cccc7c6-c6ccccc6C76c7ccccc7-c7ccccc76)c5nc4c3c2)cc1.O=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1.O=C(O)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.

What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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?

The InChIKey is YTRUWSAAHKFKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H78N2O4S.C82H46N2O4S.C68H40N4O4S.C60H40F2N2S.C58H32F6N2O2S.C56H30N2O6S/c1-93(2,3)59-37-43-65-66-44-38-60(94(4,5)6)50-80(66)97(79(65)49-59)75-23-15-13-19-69(75)83-71(21-17-25-77(83)97)89-87-88(100-86-74-48-58(54-29-33-56(34-30-54)92(103)104)36-42-64(74)63-41-35-57(47-73(63)85(86)99-87)53-27-31-55(32-28-53)91(101)102)90(105-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)98(78)81-51-61(95(7,8)9)39-45-67(81)68-46-40-62(52-82(68)98)96(10,11)12;85-79(86)47-35-31-45(32-36-47)49-39-41-51-52-42-40-50(46-33-37-48(38-34-46)80(87)88)44-62(52)74-73(61(51)43-49)83-75-76(84-74)78(60-22-14-30-70-72(60)58-20-6-12-28-68(58)82(70)65-25-9-3-17-55(65)56-18-4-10-26-66(56)82)89-77(75)59-21-13-29-69-71(59)57-19-5-11-27-67(57)81(69)63-23-7-1-15-53(63)54-16-2-8-24-64(54)81;73-67(74)53-23-9-7-19-45(53)39-27-31-47-48-32-28-40(46-20-8-10-24-54(46)68(75)76)36-56(48)62-61(55(47)35-39)69-63-64(70-62)66(42-30-34-52-50-22-12-14-26-58(50)72(60(52)38-42)44-17-5-2-6-18-44)77-65(63)41-29-33-51-49-21-11-13-25-57(49)71(59(51)37-41)43-15-3-1-4-16-43;1-59(2)49-11-7-5-9-43(49)45-31-37(19-27-51(45)59)57-55-56(58(65-57)38-20-28-52-46(32-38)44-10-6-8-12-50(44)60(52,3)4)64-54-48-30-36(34-15-23-40(62)24-16-34)18-26-42(48)41-25-17-35(29-47(41)53(54)63-55)33-13-21-39(61)22-14-33;1-29-17-21-35(46(25-29)58(62,63)64)32-19-23-37-36-22-18-31(34-24-20-33(26-30(34)2)57(59,60)61)27-44(36)49-50(45(37)28-32)66-52-51(65-49)55(42-13-7-11-40-38-9-3-5-15-47(38)67-53(40)42)69-56(52)43-14-8-12-41-39-10-4-6-16-48(39)68-54(41)43;59-55(60)39-15-3-1-11-31(39)29-23-25-33-34-26-24-30(32-12-2-4-16-40(32)56(61)62)28-44(34)48-47(43(33)27-29)57-49-50(58-48)54(42-20-10-18-38-36-14-6-8-22-46(36)64-52(38)42)65-53(49)41-19-9-17-37-35-13-5-7-21-45(35)63-51(37)41/h13-52H,1-12H3,(H,101,102)(H,103,104);1-44H,(H,85,86)(H,87,88);1-38H,(H,73,74)(H,75,76);5-32H,1-4H3;3-28H,1-2H3;1-28H,(H,59,60)(H,61,62).

What are the key properties of 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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 has a molecular weight of 6197.23 g/mol, XLogP of 112.40, 34 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 17,19-bis(9,9-dimethylfluoren-3-yl)-4,11-bis(4-fluorophenyl)-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-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-decaen-4-yl]benzoic acid;4-[11-(4-carboxyphenyl)-17,19-bis(9,9'-spirobi[fluorene]-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-decaen-4-yl]benzoic acid;2-[11-(2-carboxyphenyl)-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-decaen-4-yl]benzoic acid;17,19-di(dibenzofuran-4-yl)-4-[2-methyl-4-(trifluoromethyl)phenyl]-11-[4-methyl-2-(trifluoromethyl)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 is sourced from PubChem (CID 162012802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).