Question 1

What is the IUPAC name of 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen?

Accepted Answer

The IUPAC name of 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen (CID 160718015) is 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen.

Question 2

What is the SMILES notation for 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen?

Accepted Answer

The canonical SMILES for 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen is C#CC#CC#C[Si]1(C)c2cc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)ccc2-c2ccc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)cc21.CCCC(CCC)N1C(=O)c2ccc3c4ccc5c6c(c(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7cc(-c9cc%10c%11ccc%12c%13c(ccc(c%14ccc%15c(c9C(=O)N(C(CCC)CCC)C%15=O)c%14%10)c%13%11)C(=O)N(C(CCC)CCC)C%12=O)ccc7-8)cc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCC)CCC)C5=O.CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)ccc2-c2ccc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)cc21.CCCCOn1c(=O)c2cc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)sc2c2sc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

Question 3

What is the InChIKey of 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen?

Accepted Answer

The InChIKey is RSSRIBCROCFKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H114N4O8.C101H88N4O8.C95H84N4O8Si.C89H85N5O10S2.6H2/c1-13-25-35-59(23-11)57-105(58-60(24-12)36-26-14-2)85-53-61(81-55-83-73-45-49-77-91-75(97(110)106(99(77)112)63(27-15-3)28-16-4)47-41-69(87(73)91)71-43-51-79-93(89(71)83)95(81)103(116)108(101(79)114)65(31-19-7)32-20-8)37-39-67(85)68-40-38-62(54-86(68)105)82-56-84-74-46-50-78-92-76(98(111)107(100(78)113)64(29-17-5)30-18-6)48-42-70(88(74)92)72-44-52-80-94(90(72)84)96(82)104(117)109(102(80)115)66(33-21-9)34-22-10;1-9-21-55(22-10-2)102-93(106)69-43-37-63-65-39-47-73-89-85(65)77(67-41-45-71(95(102)108)87(69)83(63)67)51-75(91(89)99(112)104(97(73)110)57(25-13-5)26-14-6)53-33-35-61-62-36-34-54(50-82(62)101(81(61)49-53)79-31-19-17-29-59(79)60-30-18-20-32-80(60)101)76-52-78-68-42-46-72-88-70(94(107)103(96(72)109)56(23-11-3)24-12-4)44-38-64(84(68)88)66-40-48-74-90(86(66)78)92(76)100(113)105(98(74)111)58(27-15-7)28-16-8;1-11-20-21-22-47-108(10)76-48-52(72-50-74-64-39-43-68-82-66(88(100)96(90(68)102)54(23-12-2)24-13-3)41-35-60(78(64)82)62-37-45-70-84(80(62)74)86(72)94(106)98(92(70)104)56(27-16-6)28-17-7)31-33-58(76)59-34-32-53(49-77(59)108)73-51-75-65-40-44-69-83-67(89(101)97(91(69)103)55(25-14-4)26-15-5)42-36-61(79(65)83)63-38-46-71-85(81(63)75)87(73)95(107)99(93(71)105)57(29-18-8)30-19-9;1-10-19-40-104-94-66-44-68(64-42-62-54-33-37-58-74-56(82(96)91(84(58)98)46(22-13-4)23-14-5)35-29-50(70(54)74)52-31-39-60-76(72(52)62)78(64)89(103)93(86(60)100)48(26-17-8)27-18-9)106-80(66)79-65(87(94)101)43-67(105-79)63-41-61-53-32-36-57-73-55(81(95)90(83(57)97)45(20-11-2)21-12-3)34-28-49(69(53)73)51-30-38-59-75(71(51)61)77(63)88(102)92(85(59)99)47(24-15-6)25-16-7;;;;;;/h37-56,59-60,63-66H,13-36,57-58H2,1-12H3;17-20,29-52,55-58H,9-16,21-28H2,1-8H3;1,31-46,48-51,54-57H,12-19,23-30H2,2-10H3;28-39,41-48H,10-27,40H2,1-9H3;6*1H.

Question 4

What are the key properties of 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen?

Accepted Answer

10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen has a molecular weight of 5944.66 g/mol, XLogP of 93.00, 104 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen is sourced from PubChem (CID 160718015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen
PubChem CID	160718015
Molecular Formula	C390H383N17O34S2Si
Molecular Weight	5944.66 g/mol
Exact Mass	5939.80
IUPAC Name	10-[7-butoxy-4-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-8-oxo-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[3-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-5-hexa-1,3,5-triynyl-5-methylbenzo[b][1]benzosilol-7-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;10-[7'-[7,18-di(heptan-4-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-9,9'-spirobi[fluorene]-2'-yl]-7,18-di(heptan-4-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;molecular hydrogen
SMILES	C#CC#CC#C[Si]1(C)c2cc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)ccc2-c2ccc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)cc21.CCCC(CCC)N1C(=O)c2ccc3c4ccc5c6c(c(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7cc(-c9cc%10c%11ccc%12c%13c(ccc(c%14ccc%15c(c9C(=O)N(C(CCC)CCC)C%15=O)c%14%10)c%13%11)C(=O)N(C(CCC)CCC)C%12=O)ccc7-8)cc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCC)CCC)C5=O.CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)ccc2-c2ccc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)cc21.CCCCOn1c(=O)c2cc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)sc2c2sc(-c3cc4c5ccc6c7c(ccc(c8ccc9c(c3C(=O)N(C(CCC)CCC)C9=O)c84)c75)C(=O)N(C(CCC)CCC)C6=O)cc21.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChI	InChI=1S/C105H114N4O8.C101H88N4O8.C95H84N4O8Si.C89H85N5O10S2.6H2/c1-13-25-35-59(23-11)57-105(58-60(24-12)36-26-14-2)85-53-61(81-55-83-73-45-49-77-91-75(97(110)106(99(77)112)63(27-15-3)28-16-4)47-41-69(87(73)91)71-43-51-79-93(89(71)83)95(81)103(116)108(101(79)114)65(31-19-7)32-20-8)37-39-67(85)68-40-38-62(54-86(68)105)82-56-84-74-46-50-78-92-76(98(111)107(100(78)113)64(29-17-5)30-18-6)48-42-70(88(74)92)72-44-52-80-94(90(72)84)96(82)104(117)109(102(80)115)66(33-21-9)34-22-10;1-9-21-55(22-10-2)102-93(106)69-43-37-63-65-39-47-73-89-85(65)77(67-41-45-71(95(102)108)87(69)83(63)67)51-75(91(89)99(112)104(97(73)110)57(25-13-5)26-14-6)53-33-35-61-62-36-34-54(50-82(62)101(81(61)49-53)79-31-19-17-29-59(79)60-30-18-20-32-80(60)101)76-52-78-68-42-46-72-88-70(94(107)103(96(72)109)56(23-11-3)24-12-4)44-38-64(84(68)88)66-40-48-74-90(86(66)78)92(76)100(113)105(98(74)111)58(27-15-7)28-16-8;1-11-20-21-22-47-108(10)76-48-52(72-50-74-64-39-43-68-82-66(88(100)96(90(68)102)54(23-12-2)24-13-3)41-35-60(78(64)82)62-37-45-70-84(80(62)74)86(72)94(106)98(92(70)104)56(27-16-6)28-17-7)31-33-58(76)59-34-32-53(49-77(59)108)73-51-75-65-40-44-69-83-67(89(101)97(91(69)103)55(25-14-4)26-15-5)42-36-61(79(65)83)63-38-46-71-85(81(63)75)87(73)95(107)99(93(71)105)57(29-18-8)30-19-9;1-10-19-40-104-94-66-44-68(64-42-62-54-33-37-58-74-56(82(96)91(84(58)98)46(22-13-4)23-14-5)35-29-50(70(54)74)52-31-39-60-76(72(52)62)78(64)89(103)93(86(60)100)48(26-17-8)27-18-9)106-80(66)79-65(87(94)101)43-67(105-79)63-41-61-53-32-36-57-73-55(81(95)90(83(57)97)45(20-11-2)21-12-3)34-28-49(69(53)73)51-30-38-59-75(71(51)61)77(63)88(102)92(85(59)99)47(24-15-6)25-16-7;;;;;;/h37-56,59-60,63-66H,13-36,57-58H2,1-12H3;17-20,29-52,55-58H,9-16,21-28H2,1-8H3;1,31-46,48-51,54-57H,12-19,23-30H2,2-10H3;28-39,41-48H,10-27,40H2,1-9H3;6*1H
InChIKey	RSSRIBCROCFKKB-UHFFFAOYSA-N
XLogP	93.00
TPSA	629.31 Å²
H-Bond Donors
H-Bond Acceptors	37
Rotatable Bonds	104
Heavy Atoms	444
Complexity	—

Rule	Value
MW ≤ 500	5944.66
LogP ≤ 5	93.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions