Question 1

What is the IUPAC name of 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene?

Accepted Answer

The IUPAC name of 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene (CID 160635554) is 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene.

Question 2

What is the SMILES notation for 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene?

Accepted Answer

The canonical SMILES for 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene is Cc1cccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2ccccc2-6)c1.Cc1ccccc1-c1c2c(c(-c3ccccc3)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2C)c2cc3ccccc3cc2c1-c1ccccc1.Cc1ccccc1-c1c2c(c(-c3ccccc3-c3ccccc3)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c(-c2ccccc2)ccc(-c2ccccc2)c1-5.Cc1ccccc1-c1c2c(c(-c3ccccc3-c3ccccc3)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1ccccc1-5.Cc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2C)c2cc3ccccc3cc2c1-c1ccccc1C.c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2c(-c3ccccc3)ccc(-c3ccccc3)c2-6)cc1.c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2ccccc2-6)cc1.c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3-c3ccccc3)c3cc4ccccc4cc3c2-c2ccccc2)cc1.

Question 3

What is the InChIKey of 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene?

Accepted Answer

The InChIKey is RIMMJSDXWOJYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46.C72H46.C70H42.C67H40.C66H38.2C55H32.C54H30/c1-5-21-47(22-6-1)53-31-15-17-33-55(53)73-58-36-20-19-35-57(58)69(49-25-9-3-10-26-49)77-63-41-37-59-62-40-44-66-76-64(42-38-60(72(62)76)61-39-43-65(79(73)77)75(63)71(59)61)78-70(50-27-11-4-12-28-50)67-45-51-29-13-14-30-52(51)46-68(67)74(80(66)78)56-34-18-16-32-54(56)48-23-7-2-8-24-48;1-39-17-5-11-23-45(39)61-49-27-15-16-28-50(49)62(46-24-12-6-18-40(46)2)70-56-34-30-52-54-32-36-58-68-57(35-31-53(66(54)68)51-29-33-55(69(61)70)67(56)65(51)52)71-63(47-25-13-7-19-41(47)3)59-37-43-21-9-10-22-44(43)38-60(59)64(72(58)71)48-26-14-8-20-42(48)4;1-39-17-9-13-25-45(39)61-48-28-16-15-27-47(48)59(41-19-5-3-6-20-41)67-53-33-29-49-52-32-36-56-66-54(34-30-50(64(52)66)51-31-35-55(69(61)67)65(53)63(49)51)68-60(42-21-7-4-8-22-42)57-37-43-23-11-12-24-44(43)38-58(57)62(70(56)68)46-26-14-10-18-40(46)2;1-39-17-11-12-24-43(39)58-48-27-15-16-28-49(48)63(47-26-14-13-25-44(47)40-18-5-2-6-19-40)67-57-38-34-53-51-32-36-55-60-46(42-22-9-4-10-23-42)30-29-45(41-20-7-3-8-21-41)59(60)54-35-31-50(61(51)64(54)55)52-33-37-56(66(58)67)65(57)62(52)53;1-5-17-39(18-6-1)43-25-13-14-26-46(43)62-48-28-16-15-27-47(48)57(42-23-11-4-12-24-42)65-55-37-33-51-49-31-35-53-58-44(40-19-7-2-8-20-40)29-30-45(41-21-9-3-10-22-41)59(58)54-36-32-50(60(49)63(53)54)52-34-38-56(66(62)65)64(55)61(51)52;1-31-12-11-15-33(30-31)48-38-20-9-10-21-39(38)52(37-19-8-5-16-34(37)32-13-3-2-4-14-32)55-47-29-27-45-43-25-23-41-36-18-7-6-17-35(36)40-22-24-42(50(43)49(40)41)44-26-28-46(54(48)55)53(47)51(44)45;1-31-13-5-6-16-33(31)48-38-21-11-12-22-39(38)52(37-20-10-7-17-34(37)32-14-3-2-4-15-32)55-47-30-28-45-43-26-24-41-36-19-9-8-18-35(36)40-23-25-42(50(43)49(40)41)44-27-29-46(54(48)55)53(47)51(44)45;1-3-13-31(14-4-1)33-17-7-10-20-36(33)51-38-22-12-11-21-37(38)47(32-15-5-2-6-16-32)53-45-29-27-43-41-25-23-39-34-18-8-9-19-35(34)40-24-26-42(49(41)48(39)40)44-28-30-46(54(51)53)52(45)50(43)44/h1-46H;5-38H,1-4H3;3-38H,1-2H3;2-38H,1H3;1-38H;2*2-30H,1H3;1-30H.

Question 4

What are the key properties of 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene?

Accepted Answer

7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene has a molecular weight of 6542.16 g/mol, XLogP of 146.19, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene is sourced from PubChem (CID 160635554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
PubChem CID	160635554
Molecular Formula	C519H306
Molecular Weight	6542.16 g/mol
Exact Mass	6536.39
IUPAC Name	7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
SMILES	Cc1cccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2ccccc2-6)c1.Cc1ccccc1-c1c2c(c(-c3ccccc3)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2C)c2cc3ccccc3cc2c1-c1ccccc1.Cc1ccccc1-c1c2c(c(-c3ccccc3-c3ccccc3)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c(-c2ccccc2)ccc(-c2ccccc2)c1-5.Cc1ccccc1-c1c2c(c(-c3ccccc3-c3ccccc3)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1ccccc1-5.Cc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4ccc5c6c(ccc(c7ccc-2c1c73)c64)-c1c-5c(-c2ccccc2C)c2cc3ccccc3cc2c1-c1ccccc1C.c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2c(-c3ccccc3)ccc(-c3ccccc3)c2-6)cc1.c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2ccccc2-6)cc1.c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3-c3ccccc3)c3cc4ccccc4cc3c2-c2ccccc2)cc1
InChI	InChI=1S/C80H46.C72H46.C70H42.C67H40.C66H38.2C55H32.C54H30/c1-5-21-47(22-6-1)53-31-15-17-33-55(53)73-58-36-20-19-35-57(58)69(49-25-9-3-10-26-49)77-63-41-37-59-62-40-44-66-76-64(42-38-60(72(62)76)61-39-43-65(79(73)77)75(63)71(59)61)78-70(50-27-11-4-12-28-50)67-45-51-29-13-14-30-52(51)46-68(67)74(80(66)78)56-34-18-16-32-54(56)48-23-7-2-8-24-48;1-39-17-5-11-23-45(39)61-49-27-15-16-28-50(49)62(46-24-12-6-18-40(46)2)70-56-34-30-52-54-32-36-58-68-57(35-31-53(66(54)68)51-29-33-55(69(61)70)67(56)65(51)52)71-63(47-25-13-7-19-41(47)3)59-37-43-21-9-10-22-44(43)38-60(59)64(72(58)71)48-26-14-8-20-42(48)4;1-39-17-9-13-25-45(39)61-48-28-16-15-27-47(48)59(41-19-5-3-6-20-41)67-53-33-29-49-52-32-36-56-66-54(34-30-50(64(52)66)51-31-35-55(69(61)67)65(53)63(49)51)68-60(42-21-7-4-8-22-42)57-37-43-23-11-12-24-44(43)38-58(57)62(70(56)68)46-26-14-10-18-40(46)2;1-39-17-11-12-24-43(39)58-48-27-15-16-28-49(48)63(47-26-14-13-25-44(47)40-18-5-2-6-19-40)67-57-38-34-53-51-32-36-55-60-46(42-22-9-4-10-23-42)30-29-45(41-20-7-3-8-21-41)59(60)54-35-31-50(61(51)64(54)55)52-33-37-56(66(58)67)65(57)62(52)53;1-5-17-39(18-6-1)43-25-13-14-26-46(43)62-48-28-16-15-27-47(48)57(42-23-11-4-12-24-42)65-55-37-33-51-49-31-35-53-58-44(40-19-7-2-8-20-40)29-30-45(41-21-9-3-10-22-41)59(58)54-36-32-50(60(49)63(53)54)52-34-38-56(66(62)65)64(55)61(51)52;1-31-12-11-15-33(30-31)48-38-20-9-10-21-39(38)52(37-19-8-5-16-34(37)32-13-3-2-4-14-32)55-47-29-27-45-43-25-23-41-36-18-7-6-17-35(36)40-22-24-42(50(43)49(40)41)44-26-28-46(54(48)55)53(47)51(44)45;1-31-13-5-6-16-33(31)48-38-21-11-12-22-39(38)52(37-20-10-7-17-34(37)32-14-3-2-4-15-32)55-47-30-28-45-43-26-24-41-36-19-9-8-18-35(36)40-23-25-42(50(43)49(40)41)44-27-29-46(54(48)55)53(47)51(44)45;1-3-13-31(14-4-1)33-17-7-10-20-36(33)51-38-22-12-11-21-37(38)47(32-15-5-2-6-16-32)53-45-29-27-43-41-25-23-39-34-18-8-9-19-35(34)40-24-26-42(49(41)48(39)40)44-28-30-46(54(51)53)52(45)50(43)44/h1-46H;5-38H,1-4H3;3-38H,1-2H3;2-38H,1H3;1-38H;2*2-30H,1H3;1-30H
InChIKey	RIMMJSDXWOJYOZ-UHFFFAOYSA-N
XLogP	146.19
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	33
Heavy Atoms	519
Complexity	—

Rule	Value
MW ≤ 500	6542.16
LogP ≤ 5	146.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions