Question 1

What is the IUPAC name of 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

Accepted Answer

The IUPAC name of 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine (CID 159133239) is 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine.

Question 2

What is the SMILES notation for 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

Accepted Answer

The canonical SMILES for 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine is CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccc(F)cc5)c5ccc(C(C)C)cc5)ccc4n6c32)cc1.Cc1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccc(C(C)C)cc5)c5ccc([Si](C)(C)C)cc5)ccc4n6c32)cc1.Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5ccc([Si](C)(C)C)cc5)ccc4n6c32)cc1.Cc1cccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5cccc([Si](C)(C)C)c5)ccc4n6c32)c1.Cc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3cc(N(c4ccccc4)c4ccccc4[Si](C)(C)C)ccc3n5c21.Fc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5ccc(F)cc5)ccc4n6c32)cc1.Fc1cccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5cccc(F)c5)ccc4n6c32)c1.Fc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3cc(N(c4ccccc4)c4ccccc4F)ccc3n5c21.

Question 3

What is the InChIKey of 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

Accepted Answer

The InChIKey is KHDTZBAOKSKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N4Si.C60H44F2N4.3C58H44N4Si.3C54H32F2N4/c1-39(2)42-17-23-45(24-18-42)65(44-21-15-41(5)16-22-44)48-29-33-59-55(35-48)51-11-9-13-53-57-38-62-58(37-61(57)67(59)63(51)53)54-14-10-12-52-56-36-49(30-34-60(56)68(62)64(52)54)66(46-25-19-43(20-26-46)40(3)4)47-27-31-50(32-28-47)69(6,7)8;1-35(2)37-11-19-41(20-12-37)63(43-23-15-39(61)16-24-43)45-27-29-55-51(31-45)47-7-5-9-49-53-34-58-54(33-57(53)65(55)59(47)49)50-10-6-8-48-52-32-46(28-30-56(52)66(58)60(48)50)64(44-25-17-40(62)18-26-44)42-21-13-38(14-22-42)36(3)4;1-37-15-11-20-40(31-37)59(38-16-7-5-8-17-38)42-27-29-53-49(33-42)45-23-13-25-47-51-36-56-52(35-55(51)61(53)57(45)47)48-26-14-24-46-50-34-43(28-30-54(50)62(56)58(46)48)60(39-18-9-6-10-19-39)41-21-12-22-44(32-41)63(2,3)4;1-37-21-23-40(24-22-37)59(38-13-7-5-8-14-38)42-27-31-53-49(33-42)45-17-11-19-47-51-36-56-52(35-55(51)61(53)57(45)47)48-20-12-18-46-50-34-43(28-32-54(50)62(56)58(46)48)60(39-15-9-6-10-16-39)41-25-29-44(30-26-41)63(2,3)4;1-37-17-11-12-26-50(37)59(38-18-7-5-8-19-38)40-29-31-51-46(33-40)42-22-15-24-44-48-36-55-49(35-54(48)61(51)57(42)44)45-25-16-23-43-47-34-41(30-32-52(47)62(55)58(43)45)60(39-20-9-6-10-21-39)53-27-13-14-28-56(53)63(2,3)4;55-33-11-7-17-37(27-33)57(35-13-3-1-4-14-35)39-23-25-49-45(29-39)41-19-9-21-43-47-32-52-48(31-51(47)59(49)53(41)43)44-22-10-20-42-46-30-40(24-26-50(46)60(52)54(42)44)58(36-15-5-2-6-16-36)38-18-8-12-34(56)28-38;55-45-21-7-9-23-49(45)57(33-13-3-1-4-14-33)35-25-27-47-41(29-35)37-17-11-19-39-43-32-52-44(31-51(43)59(47)53(37)39)40-20-12-18-38-42-30-36(26-28-48(42)60(52)54(38)40)58(34-15-5-2-6-16-34)50-24-10-8-22-46(50)56;55-33-17-21-37(22-18-33)57(35-9-3-1-4-10-35)39-25-27-49-45(29-39)41-13-7-15-43-47-32-52-48(31-51(47)59(49)53(41)43)44-16-8-14-42-46-30-40(26-28-50(46)60(52)54(42)44)58(36-11-5-2-6-12-36)38-23-19-34(56)20-24-38/h9-40H,1-8H3;5-36H,1-4H3;3*5-36H,1-4H3;3*1-32H.

Question 4

What are the key properties of 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine?

Accepted Answer

9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine has a molecular weight of 6568.24 g/mol, XLogP of 128.43, 56 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine is sourced from PubChem (CID 159133239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
PubChem CID	159133239
Molecular Formula	C460H328F8N32Si4
Molecular Weight	6568.24 g/mol
Exact Mass	6562.56
IUPAC Name	9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(2-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(3-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N,24-N-bis(4-fluorophenyl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-bis(4-propan-2-ylphenyl)-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(2-methylphenyl)-9-N,24-N-diphenyl-24-N-(2-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(3-methylphenyl)-9-N,24-N-diphenyl-24-N-(3-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine;9-N-(4-methylphenyl)-9-N,24-N-diphenyl-24-N-(4-trimethylsilylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
SMILES	CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccc(F)cc5)c5ccc(C(C)C)cc5)ccc4n6c32)cc1.Cc1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccc(C(C)C)cc5)c5ccc([Si](C)(C)C)cc5)ccc4n6c32)cc1.Cc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5ccc([Si](C)(C)C)cc5)ccc4n6c32)cc1.Cc1cccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5cccc([Si](C)(C)C)c5)ccc4n6c32)c1.Cc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3cc(N(c4ccccc4)c4ccccc4[Si](C)(C)C)ccc3n5c21.Fc1ccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5ccc(F)cc5)ccc4n6c32)cc1.Fc1cccc(N(c2ccccc2)c2ccc3c(c2)c2cccc4c5cc6c(cc5n3c24)c2cccc3c4cc(N(c5ccccc5)c5cccc(F)c5)ccc4n6c32)c1.Fc1ccccc1N(c1ccccc1)c1ccc2c(c1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3cc(N(c4ccccc4)c4ccccc4F)ccc3n5c21
InChI	InChI=1S/C64H56N4Si.C60H44F2N4.3C58H44N4Si.3C54H32F2N4/c1-39(2)42-17-23-45(24-18-42)65(44-21-15-41(5)16-22-44)48-29-33-59-55(35-48)51-11-9-13-53-57-38-62-58(37-61(57)67(59)63(51)53)54-14-10-12-52-56-36-49(30-34-60(56)68(62)64(52)54)66(46-25-19-43(20-26-46)40(3)4)47-27-31-50(32-28-47)69(6,7)8;1-35(2)37-11-19-41(20-12-37)63(43-23-15-39(61)16-24-43)45-27-29-55-51(31-45)47-7-5-9-49-53-34-58-54(33-57(53)65(55)59(47)49)50-10-6-8-48-52-32-46(28-30-56(52)66(58)60(48)50)64(44-25-17-40(62)18-26-44)42-21-13-38(14-22-42)36(3)4;1-37-15-11-20-40(31-37)59(38-16-7-5-8-17-38)42-27-29-53-49(33-42)45-23-13-25-47-51-36-56-52(35-55(51)61(53)57(45)47)48-26-14-24-46-50-34-43(28-30-54(50)62(56)58(46)48)60(39-18-9-6-10-19-39)41-21-12-22-44(32-41)63(2,3)4;1-37-21-23-40(24-22-37)59(38-13-7-5-8-14-38)42-27-31-53-49(33-42)45-17-11-19-47-51-36-56-52(35-55(51)61(53)57(45)47)48-20-12-18-46-50-34-43(28-32-54(50)62(56)58(46)48)60(39-15-9-6-10-16-39)41-25-29-44(30-26-41)63(2,3)4;1-37-17-11-12-26-50(37)59(38-18-7-5-8-19-38)40-29-31-51-46(33-40)42-22-15-24-44-48-36-55-49(35-54(48)61(51)57(42)44)45-25-16-23-43-47-34-41(30-32-52(47)62(55)58(43)45)60(39-20-9-6-10-21-39)53-27-13-14-28-56(53)63(2,3)4;55-33-11-7-17-37(27-33)57(35-13-3-1-4-14-35)39-23-25-49-45(29-39)41-19-9-21-43-47-32-52-48(31-51(47)59(49)53(41)43)44-22-10-20-42-46-30-40(24-26-50(46)60(52)54(42)44)58(36-15-5-2-6-16-36)38-18-8-12-34(56)28-38;55-45-21-7-9-23-49(45)57(33-13-3-1-4-14-33)35-25-27-47-41(29-35)37-17-11-19-39-43-32-52-44(31-51(43)59(47)53(37)39)40-20-12-18-38-42-30-36(26-28-48(42)60(52)54(38)40)58(34-15-5-2-6-16-34)50-24-10-8-22-46(50)56;55-33-17-21-37(22-18-33)57(35-9-3-1-4-10-35)39-25-27-49-45(29-39)41-13-7-15-43-47-32-52-48(31-51(47)59(49)53(41)43)44-16-8-14-42-46-30-40(26-28-50(46)60(52)54(42)44)58(36-11-5-2-6-12-36)38-23-19-34(56)20-24-38/h9-40H,1-8H3;5-36H,1-4H3;35-36H,1-4H3;31-32H
InChIKey	KHDTZBAOKSKJFD-UHFFFAOYSA-N
XLogP	128.43
TPSA	122.40 Å²
H-Bond Donors
H-Bond Acceptors	32
Rotatable Bonds	56
Heavy Atoms	504
Complexity	—

Rule	Value
MW ≤ 500	6568.24
LogP ≤ 5	128.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions