6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine

C278H173F11N12O6S6 — CID 167606499

IUPAC6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine
SMILESCc1cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)oc2c4cccc5c6sc7cc(N(c8cc(C(F)(F)F)cc(C(F)(F)F)c8)c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc7c6n(c45)c32)cc(C(F)(F)F)c1.Cc1ccc(N(c2cccc(F)c2)c2ccc3c(c2)oc2c3c3cccc4c5c6ccc(N(c7cccc(F)c7)c7ccc(C)cc7C)cc6sc5n2c34)c(C)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3c4c4c5ccccc5cc5c6c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc(-c9ccccc9)cc8)cc7sc6n3c54)cc2)cc1.c1ccc(-c2cccc3c2oc2cc(N(c4ccc5c(c4)oc4c5c5c6ccccc6cc6c7c8ccc(N(c9ccc%10c(c9)oc9c(-c%11ccccc%11)cccc9%10)c9cccc%10c9sc9ccccc9%10)cc8sc7n4c65)c4cccc5c4sc4ccccc45)ccc23)cc1
InChIInChI=1S/C86H47N3O3S3.C74H47N3OS.C68H44F9N3OS.C50H35F2N3OS/c1-3-17-48(18-4-1)56-25-13-27-62-58-39-35-51(44-71(58)90-81(56)62)87(69-31-15-29-64-60-23-9-11-33-74(60)93-83(64)69)53-37-41-66-73(46-53)92-85-79(66)78-55-22-8-7-21-50(55)43-68-77-67-42-38-54(47-76(67)95-86(77)89(85)80(68)78)88(70-32-16-30-65-61-24-10-12-34-75(61)94-84(65)70)52-36-40-59-63-28-14-26-57(49-19-5-2-6-20-49)82(63)91-72(59)45-52;1-5-15-48(16-6-1)52-25-33-57(34-26-52)75(58-35-27-53(28-36-58)49-17-7-2-8-18-49)61-41-43-64-67(46-61)78-73-71(64)70-63-24-14-13-23-56(63)45-66-69-65-44-42-62(47-68(65)79-74(69)77(73)72(66)70)76(59-37-29-54(30-38-59)50-19-9-3-10-20-50)60-39-31-55(32-40-60)51-21-11-4-12-22-51;1-35-25-36(66(69,70)71)28-43(26-35)78(39-17-21-47-45-11-6-8-15-53(45)64(2,3)55(47)31-39)41-19-23-49-57(33-41)81-62-51-13-10-14-52-59(51)80(60(49)62)61-50-24-20-42(34-58(50)82-63(52)61)79(44-29-37(67(72,73)74)27-38(30-44)68(75,76)77)40-18-22-48-46-12-7-9-16-54(46)65(4,5)56(48)32-40;1-28-14-20-42(30(3)22-28)53(34-10-5-8-32(51)24-34)36-16-18-38-44(26-36)56-49-46(38)40-12-7-13-41-47-39-19-17-37(27-45(39)57-50(47)55(49)48(40)41)54(35-11-6-9-33(52)25-35)43-21-15-29(2)23-31(43)4/h1-47H;1-47H;6-34H,1-5H3;5-27H,1-4H3
InChIKeyKLNVEZXBQFCJIR-UHFFFAOYSA-N
MW4178.90 g/mol
LogP85.28
Rot. Bonds30

About 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine

6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine (PubChem CID 167606499) has the molecular formula C278H173F11N12O6S6 and a molecular weight of 4178.90 g/mol. Its IUPAC name is 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine.

Molecular Properties

Compound Name6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine
PubChem CID167606499
Molecular FormulaC278H173F11N12O6S6
Molecular Weight4178.90 g/mol
Exact Mass4175.17
IUPAC Name6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine
SMILESCc1cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)oc2c4cccc5c6sc7cc(N(c8cc(C(F)(F)F)cc(C(F)(F)F)c8)c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc7c6n(c45)c32)cc(C(F)(F)F)c1.Cc1ccc(N(c2cccc(F)c2)c2ccc3c(c2)oc2c3c3cccc4c5c6ccc(N(c7cccc(F)c7)c7ccc(C)cc7C)cc6sc5n2c34)c(C)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3c4c4c5ccccc5cc5c6c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc(-c9ccccc9)cc8)cc7sc6n3c54)cc2)cc1.c1ccc(-c2cccc3c2oc2cc(N(c4ccc5c(c4)oc4c5c5c6ccccc6cc6c7c8ccc(N(c9ccc%10c(c9)oc9c(-c%11ccccc%11)cccc9%10)c9cccc%10c9sc9ccccc9%10)cc8sc7n4c65)c4cccc5c4sc4ccccc45)ccc23)cc1
InChIInChI=1S/C86H47N3O3S3.C74H47N3OS.C68H44F9N3OS.C50H35F2N3OS/c1-3-17-48(18-4-1)56-25-13-27-62-58-39-35-51(44-71(58)90-81(56)62)87(69-31-15-29-64-60-23-9-11-33-74(60)93-83(64)69)53-37-41-66-73(46-53)92-85-79(66)78-55-22-8-7-21-50(55)43-68-77-67-42-38-54(47-76(67)95-86(77)89(85)80(68)78)88(70-32-16-30-65-61-24-10-12-34-75(61)94-84(65)70)52-36-40-59-63-28-14-26-57(49-19-5-2-6-20-49)82(63)91-72(59)45-52;1-5-15-48(16-6-1)52-25-33-57(34-26-52)75(58-35-27-53(28-36-58)49-17-7-2-8-18-49)61-41-43-64-67(46-61)78-73-71(64)70-63-24-14-13-23-56(63)45-66-69-65-44-42-62(47-68(65)79-74(69)77(73)72(66)70)76(59-37-29-54(30-38-59)50-19-9-3-10-20-50)60-39-31-55(32-40-60)51-21-11-4-12-22-51;1-35-25-36(66(69,70)71)28-43(26-35)78(39-17-21-47-45-11-6-8-15-53(45)64(2,3)55(47)31-39)41-19-23-49-57(33-41)81-62-51-13-10-14-52-59(51)80(60(49)62)61-50-24-20-42(34-58(50)82-63(52)61)79(44-29-37(67(72,73)74)27-38(30-44)68(75,76)77)40-18-22-48-46-12-7-9-16-54(46)65(4,5)56(48)32-40;1-28-14-20-42(30(3)22-28)53(34-10-5-8-32(51)24-34)36-16-18-38-44(26-36)56-49-46(38)40-12-7-13-41-47-39-19-17-37(27-45(39)57-50(47)55(49)48(40)41)54(35-11-6-9-33(52)25-35)43-21-15-29(2)23-31(43)4/h1-47H;1-47H;6-34H,1-5H3;5-27H,1-4H3
InChIKeyKLNVEZXBQFCJIR-UHFFFAOYSA-N
XLogP85.28
TPSA122.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms313
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004178.90
LogP ≤ 585.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine?
The IUPAC name of 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine (CID 167606499) is 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine.
What is the SMILES notation for 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine?
The canonical SMILES for 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine is Cc1cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)oc2c4cccc5c6sc7cc(N(c8cc(C(F)(F)F)cc(C(F)(F)F)c8)c8ccc9c(c8)C(C)(C)c8ccccc8-9)ccc7c6n(c45)c32)cc(C(F)(F)F)c1.Cc1ccc(N(c2cccc(F)c2)c2ccc3c(c2)oc2c3c3cccc4c5c6ccc(N(c7cccc(F)c7)c7ccc(C)cc7C)cc6sc5n2c34)c(C)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)oc3c4c4c5ccccc5cc5c6c7ccc(N(c8ccc(-c9ccccc9)cc8)c8ccc(-c9ccccc9)cc8)cc7sc6n3c54)cc2)cc1.c1ccc(-c2cccc3c2oc2cc(N(c4ccc5c(c4)oc4c5c5c6ccccc6cc6c7c8ccc(N(c9ccc%10c(c9)oc9c(-c%11ccccc%11)cccc9%10)c9cccc%10c9sc9ccccc9%10)cc8sc7n4c65)c4cccc5c4sc4ccccc45)ccc23)cc1.
What is the InChIKey of 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine?
The InChIKey is KLNVEZXBQFCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H47N3O3S3.C74H47N3OS.C68H44F9N3OS.C50H35F2N3OS/c1-3-17-48(18-4-1)56-25-13-27-62-58-39-35-51(44-71(58)90-81(56)62)87(69-31-15-29-64-60-23-9-11-33-74(60)93-83(64)69)53-37-41-66-73(46-53)92-85-79(66)78-55-22-8-7-21-50(55)43-68-77-67-42-38-54(47-76(67)95-86(77)89(85)80(68)78)88(70-32-16-30-65-61-24-10-12-34-75(61)94-84(65)70)52-36-40-59-63-28-14-26-57(49-19-5-2-6-20-49)82(63)91-72(59)45-52;1-5-15-48(16-6-1)52-25-33-57(34-26-52)75(58-35-27-53(28-36-58)49-17-7-2-8-18-49)61-41-43-64-67(46-61)78-73-71(64)70-63-24-14-13-23-56(63)45-66-69-65-44-42-62(47-68(65)79-74(69)77(73)72(66)70)76(59-37-29-54(30-38-59)50-19-9-3-10-20-50)60-39-31-55(32-40-60)51-21-11-4-12-22-51;1-35-25-36(66(69,70)71)28-43(26-35)78(39-17-21-47-45-11-6-8-15-53(45)64(2,3)55(47)31-39)41-19-23-49-57(33-41)81-62-51-13-10-14-52-59(51)80(60(49)62)61-50-24-20-42(34-58(50)82-63(52)61)79(44-29-37(67(72,73)74)27-38(30-44)68(75,76)77)40-18-22-48-46-12-7-9-16-54(46)65(4,5)56(48)32-40;1-28-14-20-42(30(3)22-28)53(34-10-5-8-32(51)24-34)36-16-18-38-44(26-36)56-49-46(38)40-12-7-13-41-47-39-19-17-37(27-45(39)57-50(47)55(49)48(40)41)54(35-11-6-9-33(52)25-35)43-21-15-29(2)23-31(43)4/h1-47H;1-47H;6-34H,1-5H3;5-27H,1-4H3.
What are the key properties of 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine?
6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine has a molecular weight of 4178.90 g/mol, XLogP of 85.28, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,20-N-bis(2,4-dimethylphenyl)-6-N,20-N-bis(3-fluorophenyl)-3-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11(25),12,14,16(24),17(22),18,20-undecaene-6,20-diamine;20-N-[3,5-bis(trifluoromethyl)phenyl]-6-N,20-N-bis(9,9-dimethylfluoren-2-yl)-6-N-[3-methyl-5-(trifluoromethyl)phenyl]-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,24-N-di(dibenzothiophen-4-yl)-6-N,24-N-bis(6-phenyldibenzofuran-3-yl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine;6-N,6-N,24-N,24-N-tetrakis(4-phenylphenyl)-3-oxa-27-thia-1-azaoctacyclo[17.9.1.02,10.04,9.011,29.012,17.020,28.021,26]nonacosa-2(10),4(9),5,7,11(29),12,14,16,18,20(28),21(26),22,24-tridecaene-6,24-diamine is sourced from PubChem (CID 167606499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).