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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

C172H112F11N9O3S5 — CID 167553968

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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (PubChem CID 167553968) has the molecular formula C172H112F11N9O3S5 and a molecular weight of 2722.16 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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.

Molecular Properties

• Compound Name: 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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
• PubChem CID: 167553968
• Molecular Formula: C172H112F11N9O3S5
• Molecular Weight: 2722.16 g/mol
• Exact Mass: 2719.73
• IUPAC Name: 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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
• SMILES: 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(c3ccccc3)c3ccc4c(c3)oc3c5cccc6c7c8ccc(N(c9ccccc9)c9ccc(-c%10ccccc%10)s9)cc8sc7n(c56)c43)s2)cc1
• InChI: InChI=1S/C68H44F9N3OS.C54H33N3OS3.C50H35F2N3OS/c1-35-25-36(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;1-5-14-34(15-6-1)45-28-30-48(59-45)55(36-18-9-3-10-19-36)38-24-26-40-44(32-38)58-53-43-23-13-22-42-50-41-27-25-39(33-47(41)61-54(50)57(51(42)43)52(40)53)56(37-20-11-4-12-21-37)49-31-29-46(60-49)35-16-7-2-8-17-35;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/h6-34H,1-5H3;1-33H;5-27H,1-4H3
• InChIKey: CTNTVVWRLCLELC-UHFFFAOYSA-N
• XLogP: 54.16
• TPSA: 72.09 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2722.16
LogP ≤ 5	54.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (CID 167553968) 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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-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(c3ccccc3)c3ccc4c(c3)oc3c5cccc6c7c8ccc(N(c9ccccc9)c9ccc(-c%10ccccc%10)s9)cc8sc7n(c56)c43)s2)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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?

The InChIKey is CTNTVVWRLCLELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44F9N3OS.C54H33N3OS3.C50H35F2N3OS/c1-35-25-36(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;1-5-14-34(15-6-1)45-28-30-48(59-45)55(36-18-9-3-10-19-36)38-24-26-40-44(32-38)58-53-43-23-13-22-42-50-41-27-25-39(33-47(41)61-54(50)57(51(42)43)52(40)53)56(37-20-11-4-12-21-37)49-31-29-46(60-49)35-16-7-2-8-17-35;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/h6-34H,1-5H3;1-33H;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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine has a molecular weight of 2722.16 g/mol, XLogP of 54.16, 20 rotatable bonds, 0 hydrogen bond donors, and 17 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,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is sourced from PubChem (CID 167553968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).