Question 1

What is the IUPAC name of 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

Accepted Answer

The IUPAC name of 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 162144975) is 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Question 2

What is the SMILES notation for 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

Accepted Answer

The canonical SMILES for 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2cc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5c5ccccc5c4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc6c7ccc8ccccc8c7n(-c7ccccc7)c6cc5c5ccc6ccccc6c54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)c3ccc4ccccc4c3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)n2)cc1.

Question 3

What is the InChIKey of 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

Accepted Answer

The InChIKey is ZKKWBCYSGNPRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47N5.C73H43N7.C69H41N7.C65H39N7.C53H33N5.C52H32N8/c1-4-20-48(21-5-1)52-46-69(83-74-57-31-15-12-24-51(57)38-41-64(74)67-43-42-65-62-39-36-49-22-10-13-29-55(49)72(62)81(76(65)78(67)83)53-25-6-2-7-26-53)80-70(47-52)84-75-61-35-19-17-33-59(61)58-32-16-18-34-60(58)71(75)68-45-44-66-63-40-37-50-23-11-14-30-56(50)73(63)82(77(66)79(68)84)54-27-8-3-9-28-54;1-4-22-48(23-5-1)71-74-72(79-65-53-30-16-12-20-46(53)34-38-57(65)61-42-40-59-55-36-32-44-18-10-14-28-51(44)63(55)77(67(59)69(61)79)49-24-6-2-7-25-49)76-73(75-71)80-66-54-31-17-13-21-47(54)35-39-58(66)62-43-41-60-56-37-33-45-19-11-15-29-52(45)64(56)78(68(60)70(62)80)50-26-8-3-9-27-50;1-4-21-45(22-5-1)67-70-68(75-59-31-17-16-30-51(59)52-38-39-56-53-35-32-42-18-10-13-27-48(42)60(53)73(63(56)65(52)75)46-23-6-2-7-24-46)72-69(71-67)76-62-50-29-15-12-20-44(50)34-37-55(62)58-41-40-57-54-36-33-43-19-11-14-28-49(43)61(54)74(64(57)66(58)76)47-25-8-3-9-26-47;1-4-20-42(21-5-1)63-66-64(71-56-31-17-15-29-48(56)50-37-36-49-47-28-14-16-30-55(47)69(59(49)61(50)71)43-22-6-2-7-23-43)68-65(67-63)72-58-46-27-13-11-19-41(46)33-35-52(58)54-39-38-53-51-34-32-40-18-10-12-26-45(40)57(51)70(60(53)62(54)72)44-24-8-3-9-25-44;1-4-17-36(18-5-1)51-54-52(37-19-6-2-7-20-37)56-53(55-51)38-21-14-24-40(31-38)58-48-33-45-43-29-27-34-15-10-12-25-41(34)49(43)57(39-22-8-3-9-23-39)47(45)32-46(48)44-30-28-35-16-11-13-26-42(35)50(44)58;1-5-18-34(19-6-1)47-53-48(35-20-7-2-8-21-35)56-51(55-47)59-43-28-16-15-27-39(43)41-31-45-42(32-44(41)59)40-30-29-33-17-13-14-26-38(33)46(40)60(45)52-57-49(36-22-9-3-10-23-36)54-50(58-52)37-24-11-4-12-25-37/h1-47H;1-43H;1-41H;1-39H;1-33H;1-32H.

Question 4

What are the key properties of 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?

Accepted Answer

12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 5479.45 g/mol, XLogP of 98.51, 31 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 162144975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID	162144975
Molecular Formula	C391H235N39
Molecular Weight	5479.45 g/mol
Exact Mass	5474.96
IUPAC Name	12,22-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;19-phenyl-16-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-2-pyridinyl]-16,19-diazaoctacyclo[15.15.0.02,15.03,8.09,14.018,30.020,29.021,26]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(30),20(29),21,23,25,27,31-pentadecaene;3-phenyl-28-[4-phenyl-6-(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(24-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaen-3-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;3-phenyl-28-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]-3,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILES	c1ccc(-c2cc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5c5ccccc5c4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc6c7ccc8ccccc8c7n(-c7ccccc7)c6cc5c5ccc6ccccc6c54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)c3ccc4ccccc4c3n5-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)nc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c43)n2)cc1
InChI	InChI=1S/C79H47N5.C73H43N7.C69H41N7.C65H39N7.C53H33N5.C52H32N8/c1-4-20-48(21-5-1)52-46-69(83-74-57-31-15-12-24-51(57)38-41-64(74)67-43-42-65-62-39-36-49-22-10-13-29-55(49)72(62)81(76(65)78(67)83)53-25-6-2-7-26-53)80-70(47-52)84-75-61-35-19-17-33-59(61)58-32-16-18-34-60(58)71(75)68-45-44-66-63-40-37-50-23-11-14-30-56(50)73(63)82(77(66)79(68)84)54-27-8-3-9-28-54;1-4-22-48(23-5-1)71-74-72(79-65-53-30-16-12-20-46(53)34-38-57(65)61-42-40-59-55-36-32-44-18-10-14-28-51(44)63(55)77(67(59)69(61)79)49-24-6-2-7-25-49)76-73(75-71)80-66-54-31-17-13-21-47(54)35-39-58(66)62-43-41-60-56-37-33-45-19-11-15-29-52(45)64(56)78(68(60)70(62)80)50-26-8-3-9-27-50;1-4-21-45(22-5-1)67-70-68(75-59-31-17-16-30-51(59)52-38-39-56-53-35-32-42-18-10-13-27-48(42)60(53)73(63(56)65(52)75)46-23-6-2-7-24-46)72-69(71-67)76-62-50-29-15-12-20-44(50)34-37-55(62)58-41-40-57-54-36-33-43-19-11-14-28-49(43)61(54)74(64(57)66(58)76)47-25-8-3-9-26-47;1-4-20-42(21-5-1)63-66-64(71-56-31-17-15-29-48(56)50-37-36-49-47-28-14-16-30-55(47)69(59(49)61(50)71)43-22-6-2-7-23-43)68-65(67-63)72-58-46-27-13-11-19-41(46)33-35-52(58)54-39-38-53-51-34-32-40-18-10-12-26-45(40)57(51)70(60(53)62(54)72)44-24-8-3-9-25-44;1-4-17-36(18-5-1)51-54-52(37-19-6-2-7-20-37)56-53(55-51)38-21-14-24-40(31-38)58-48-33-45-43-29-27-34-15-10-12-25-41(34)49(43)57(39-22-8-3-9-23-39)47(45)32-46(48)44-30-28-35-16-11-13-26-42(35)50(44)58;1-5-18-34(19-6-1)47-53-48(35-20-7-2-8-21-35)56-51(55-47)59-43-28-16-15-27-39(43)41-31-45-42(32-44(41)59)40-30-29-33-17-13-14-26-38(33)46(40)60(45)52-57-49(36-22-9-3-10-23-36)54-50(58-52)37-24-11-4-12-25-37/h1-47H;1-43H;1-41H;1-39H;1-33H;1-32H
InChIKey	ZKKWBCYSGNPRSA-UHFFFAOYSA-N
XLogP	98.51
TPSA	343.51 Å²
H-Bond Donors
H-Bond Acceptors	39
Rotatable Bonds	31
Heavy Atoms	430
Complexity	—

Rule	Value
MW ≤ 500	5479.45
LogP ≤ 5	98.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions