17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile

C350H237F2N11O10S5 — CID 159711455

IUPAC17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile
SMILESCC(C)(C)Oc1ccc2c(c1)c1cc(OC(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3nc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)C)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21.Cc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccc(C#N)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1.Fc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(F)cc4)ccc2c2nc4c(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)sc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4nc32)cc1.O=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1
InChIInChI=1S/C82H50N2O4S.C80H48F2N2S.C76H58N2O2S.C56H31N3O4S.C56H50N2S/c85-79(86)51-39-35-49(36-40-51)53-43-45-59-60-46-44-54(50-37-41-52(42-38-50)80(87)88)48-66(60)74-73(65(59)47-53)83-75-76(84-74)78(64-30-18-34-70-72(64)62-28-14-16-32-68(62)82(70,57-23-9-3-10-24-57)58-25-11-4-12-26-58)89-77(75)63-29-17-33-69-71(63)61-27-13-15-31-67(61)81(69,55-19-5-1-6-20-55)56-21-7-2-8-22-56;81-59-37-29-49(30-38-59)51-33-43-65-67(45-51)68-46-52(50-31-39-60(82)40-32-50)34-44-66(68)74-73(65)83-75-76(84-74)78(54-36-42-64-62-26-14-16-28-70(62)80(72(64)48-54,57-21-9-3-10-22-57)58-23-11-4-12-24-58)85-77(75)53-35-41-63-61-25-13-15-27-69(61)79(71(63)47-53,55-17-5-1-6-18-55)56-19-7-2-8-20-56;1-73(2,3)79-51-41-43-53-59(45-51)60-46-52(80-74(4,5)6)42-44-54(60)68-67(53)77-69-70(78-68)72(58-36-24-40-64-66(58)56-34-20-22-38-62(56)76(64,49-29-15-9-16-30-49)50-31-17-10-18-32-50)81-71(69)57-35-23-39-63-65(57)55-33-19-21-37-61(55)75(63,47-25-11-7-12-26-47)48-27-13-8-14-28-48;1-31-16-20-33(21-17-31)60-35-24-26-39-45(28-35)46-29-36(61-34-22-18-32(30-57)19-23-34)25-27-40(46)50-49(39)58-51-52(59-50)56(44-13-7-11-42-38-9-3-5-15-48(38)63-54(42)44)64-55(51)43-12-6-10-41-37-8-2-4-14-47(37)62-53(41)43;1-53(2,3)31-25-27-33-39(29-31)40-30-32(54(4,5)6)26-28-34(40)48-47(33)57-49-50(58-48)52(38-20-16-24-44-46(38)36-18-12-14-22-42(36)56(44,9)10)59-51(49)37-19-15-23-43-45(37)35-17-11-13-21-41(35)55(43,7)8/h1-48H,(H,85,86)(H,87,88);1-48H;7-46H,1-6H3;2-29H,1H3;11-30H,1-10H3
InChIKeyMYWVVGJIQMOQPB-UHFFFAOYSA-N
MW4955.14 g/mol
LogP92.07
Rot. Bonds34

About 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile

17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile (PubChem CID 159711455) has the molecular formula C350H237F2N11O10S5 and a molecular weight of 4955.14 g/mol. Its IUPAC name is 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile
PubChem CID159711455
Molecular FormulaC350H237F2N11O10S5
Molecular Weight4955.14 g/mol
Exact Mass4950.69
IUPAC Name17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile
SMILESCC(C)(C)Oc1ccc2c(c1)c1cc(OC(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3nc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)C)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21.Cc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccc(C#N)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1.Fc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(F)cc4)ccc2c2nc4c(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)sc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4nc32)cc1.O=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1
InChIInChI=1S/C82H50N2O4S.C80H48F2N2S.C76H58N2O2S.C56H31N3O4S.C56H50N2S/c85-79(86)51-39-35-49(36-40-51)53-43-45-59-60-46-44-54(50-37-41-52(42-38-50)80(87)88)48-66(60)74-73(65(59)47-53)83-75-76(84-74)78(64-30-18-34-70-72(64)62-28-14-16-32-68(62)82(70,57-23-9-3-10-24-57)58-25-11-4-12-26-58)89-77(75)63-29-17-33-69-71(63)61-27-13-15-31-67(61)81(69,55-19-5-1-6-20-55)56-21-7-2-8-22-56;81-59-37-29-49(30-38-59)51-33-43-65-67(45-51)68-46-52(50-31-39-60(82)40-32-50)34-44-66(68)74-73(65)83-75-76(84-74)78(54-36-42-64-62-26-14-16-28-70(62)80(72(64)48-54,57-21-9-3-10-22-57)58-23-11-4-12-24-58)85-77(75)53-35-41-63-61-25-13-15-27-69(61)79(71(63)47-53,55-17-5-1-6-18-55)56-19-7-2-8-20-56;1-73(2,3)79-51-41-43-53-59(45-51)60-46-52(80-74(4,5)6)42-44-54(60)68-67(53)77-69-70(78-68)72(58-36-24-40-64-66(58)56-34-20-22-38-62(56)76(64,49-29-15-9-16-30-49)50-31-17-10-18-32-50)81-71(69)57-35-23-39-63-65(57)55-33-19-21-37-61(55)75(63,47-25-11-7-12-26-47)48-27-13-8-14-28-48;1-31-16-20-33(21-17-31)60-35-24-26-39-45(28-35)46-29-36(61-34-22-18-32(30-57)19-23-34)25-27-40(46)50-49(39)58-51-52(59-50)56(44-13-7-11-42-38-9-3-5-15-48(38)63-54(42)44)64-55(51)43-12-6-10-41-37-8-2-4-14-47(37)62-53(41)43;1-53(2,3)31-25-27-33-39(29-31)40-30-32(54(4,5)6)26-28-34(40)48-47(33)57-49-50(58-48)52(38-20-16-24-44-46(38)36-18-12-14-22-42(36)56(44,9)10)59-51(49)37-19-15-23-43-45(37)35-17-11-13-21-41(35)55(43,7)8/h1-48H,(H,85,86)(H,87,88);1-48H;7-46H,1-6H3;2-29H,1H3;11-30H,1-10H3
InChIKeyMYWVVGJIQMOQPB-UHFFFAOYSA-N
XLogP92.07
TPSA290.49 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms378
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004955.14
LogP ≤ 592.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile?
The IUPAC name of 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile (CID 159711455) is 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile.
What is the SMILES notation for 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile?
The canonical SMILES for 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile is CC(C)(C)Oc1ccc2c(c1)c1cc(OC(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)c3nc21.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)C)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21.Cc1ccc(Oc2ccc3c(c2)c2cc(Oc4ccc(C#N)cc4)ccc2c2nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc32)cc1.Fc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(F)cc4)ccc2c2nc4c(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)sc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4nc32)cc1.O=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1.
What is the InChIKey of 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile?
The InChIKey is MYWVVGJIQMOQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50N2O4S.C80H48F2N2S.C76H58N2O2S.C56H31N3O4S.C56H50N2S/c85-79(86)51-39-35-49(36-40-51)53-43-45-59-60-46-44-54(50-37-41-52(42-38-50)80(87)88)48-66(60)74-73(65(59)47-53)83-75-76(84-74)78(64-30-18-34-70-72(64)62-28-14-16-32-68(62)82(70,57-23-9-3-10-24-57)58-25-11-4-12-26-58)89-77(75)63-29-17-33-69-71(63)61-27-13-15-31-67(61)81(69,55-19-5-1-6-20-55)56-21-7-2-8-22-56;81-59-37-29-49(30-38-59)51-33-43-65-67(45-51)68-46-52(50-31-39-60(82)40-32-50)34-44-66(68)74-73(65)83-75-76(84-74)78(54-36-42-64-62-26-14-16-28-70(62)80(72(64)48-54,57-21-9-3-10-22-57)58-23-11-4-12-24-58)85-77(75)53-35-41-63-61-25-13-15-27-69(61)79(71(63)47-53,55-17-5-1-6-18-55)56-19-7-2-8-20-56;1-73(2,3)79-51-41-43-53-59(45-51)60-46-52(80-74(4,5)6)42-44-54(60)68-67(53)77-69-70(78-68)72(58-36-24-40-64-66(58)56-34-20-22-38-62(56)76(64,49-29-15-9-16-30-49)50-31-17-10-18-32-50)81-71(69)57-35-23-39-63-65(57)55-33-19-21-37-61(55)75(63,47-25-11-7-12-26-47)48-27-13-8-14-28-48;1-31-16-20-33(21-17-31)60-35-24-26-39-45(28-35)46-29-36(61-34-22-18-32(30-57)19-23-34)25-27-40(46)50-49(39)58-51-52(59-50)56(44-13-7-11-42-38-9-3-5-15-48(38)63-54(42)44)64-55(51)43-12-6-10-41-37-8-2-4-14-47(37)62-53(41)43;1-53(2,3)31-25-27-33-39(29-31)40-30-32(54(4,5)6)26-28-34(40)48-47(33)57-49-50(58-48)52(38-20-16-24-44-46(38)36-18-12-14-22-42(36)56(44,9)10)59-51(49)37-19-15-23-43-45(37)35-17-11-13-21-41(35)55(43,7)8/h1-48H,(H,85,86)(H,87,88);1-48H;7-46H,1-6H3;2-29H,1H3;11-30H,1-10H3.
What are the key properties of 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile?
17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile has a molecular weight of 4955.14 g/mol, XLogP of 92.07, 34 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-diphenylfluoren-2-yl)-5,10-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;17,19-bis(9,9-diphenylfluoren-4-yl)-5,10-bis[(2-methylpropan-2-yl)oxy]-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(9,9-diphenylfluoren-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;5,10-ditert-butyl-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;4-[[17,19-di(dibenzofuran-4-yl)-10-(4-methylphenoxy)-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-5-yl]oxy]benzonitrile is sourced from PubChem (CID 159711455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).