4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine

C₂₈₉H₁₅₅F₃N₆S — CID 158814938

About 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine

4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine (PubChem CID 158814938) has the molecular formula C₂₈₉H₁₅₅F₃N₆S and a molecular weight of 3800.52 g/mol. Its IUPAC name is 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine.

Molecular Properties

• Compound Name: 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine
• PubChem CID: 158814938
• Molecular Formula: C₂₈₉H₁₅₅F₃N₆S
• Molecular Weight: 3800.52 g/mol
• Exact Mass: 3797.20
• IUPAC Name: 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine
• SMILES: Cc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4ccc5c6c(-c7ccncc7)c7cc8c(cc7c(-c7ccncc7)c6c6ccc(c7ccc-2c1c73)c4c65)c1cccc2c(C(F)(F)F)ccc8c21.Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C)c2c4ccc5c6ccc7c8c(ccc(c9ccc(c12)c4c95)c86)-c1cc2ccccc2cc1-7)c1ccc(-c2cccc4c2sc2ccccc24)c2cccc3c21.Cc1ncccc1-c1c2c(c(-c3cccnc3C)c3ccccc13)-c1ccc3c4ccc5c6c(-c7ccccc7)c7cc8c(cc7c(-c7ccccc7)c6c6ccc(c7ccc-2c1c73)c4c65)c1cccc2cccc8c21.N#Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C#N)c2c4ccc5c6ccc7c8c(ccc(c9ccc(c12)c4c95)c86)-c1cc2ccccc2cc1-7)c1cccc2cccc3c21
• InChI: InChI=1S/C76H42S.C75H41F3N2.C74H42N2.C64H30N2/c1-39-13-3-7-17-43(39)68-64-37-62-48-21-11-20-47-45(56-22-12-23-57-46-19-9-10-24-66(46)77-76(56)57)25-26-53(67(47)48)63(62)38-65(64)69(44-18-8-4-14-40(44)2)75-59-34-32-52-50-28-30-55-61-36-42-16-6-5-15-41(42)35-60(61)54-29-27-49(70(50)72(54)55)51-31-33-58(74(68)75)73(59)71(51)52;1-38-10-3-5-12-42(38)65-44-14-7-8-15-45(44)66(43-13-6-4-11-39(43)2)74-56-25-21-50-48-19-23-54-69-53(22-18-47(67(48)69)49-20-24-55(73(65)74)70(56)68(49)50)71-62(40-28-32-79-33-29-40)59-36-57-46-16-9-17-52-61(75(76,77)78)27-26-51(64(46)52)58(57)37-60(59)63(72(54)71)41-30-34-80-35-31-41;1-39-44(25-13-35-75-39)65-46-21-9-10-22-47(46)66(45-26-14-36-76-40(45)2)74-57-34-30-53-51-28-32-55-69-54(31-27-50(67(51)69)52-29-33-56(73(65)74)70(57)68(52)53)71-63(42-15-5-3-6-16-42)60-37-58-48-23-11-19-41-20-12-24-49(62(41)48)59(58)38-61(60)64(72(55)71)43-17-7-4-8-18-43;65-31-36-11-3-5-15-38(36)57-54-29-52-40-17-7-13-33-14-8-18-41(56(33)40)53(52)30-55(54)58(39-16-6-4-12-37(39)32-66)64-49-26-24-45-43-20-22-47-51-28-35-10-2-1-9-34(35)27-50(51)46-21-19-42(59(43)61(46)47)44-23-25-48(63(57)64)62(49)60(44)45/h3-38H,1-2H3;3-37H,1-2H3;3-38H,1-2H3;1-30H
• InChIKey: IVDMYVSYOKQRKW-UHFFFAOYSA-N
• XLogP: 81.56
• TPSA: 99.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 299
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3800.52
LogP ≤ 5	81.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine?

The IUPAC name of 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine (CID 158814938) is 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine.

What is the SMILES notation for 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine?

The canonical SMILES for 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine is Cc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4ccc5c6c(-c7ccncc7)c7cc8c(cc7c(-c7ccncc7)c6c6ccc(c7ccc-2c1c73)c4c65)c1cccc2c(C(F)(F)F)ccc8c21.Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C)c2c4ccc5c6ccc7c8c(ccc(c9ccc(c12)c4c95)c86)-c1cc2ccccc2cc1-7)c1ccc(-c2cccc4c2sc2ccccc24)c2cccc3c21.Cc1ncccc1-c1c2c(c(-c3cccnc3C)c3ccccc13)-c1ccc3c4ccc5c6c(-c7ccccc7)c7cc8c(cc7c(-c7ccccc7)c6c6ccc(c7ccc-2c1c73)c4c65)c1cccc2cccc8c21.N#Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C#N)c2c4ccc5c6ccc7c8c(ccc(c9ccc(c12)c4c95)c86)-c1cc2ccccc2cc1-7)c1cccc2cccc3c21.

What is the InChIKey of 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine?

The InChIKey is IVDMYVSYOKQRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42S.C75H41F3N2.C74H42N2.C64H30N2/c1-39-13-3-7-17-43(39)68-64-37-62-48-21-11-20-47-45(56-22-12-23-57-46-19-9-10-24-66(46)77-76(56)57)25-26-53(67(47)48)63(62)38-65(64)69(44-18-8-4-14-40(44)2)75-59-34-32-52-50-28-30-55-61-36-42-16-6-5-15-41(42)35-60(61)54-29-27-49(70(50)72(54)55)51-31-33-58(74(68)75)73(59)71(51)52;1-38-10-3-5-12-42(38)65-44-14-7-8-15-45(44)66(43-13-6-4-11-39(43)2)74-56-25-21-50-48-19-23-54-69-53(22-18-47(67(48)69)49-20-24-55(73(65)74)70(56)68(49)50)71-62(40-28-32-79-33-29-40)59-36-57-46-16-9-17-52-61(75(76,77)78)27-26-51(64(46)52)58(57)37-60(59)63(72(54)71)41-30-34-80-35-31-41;1-39-44(25-13-35-75-39)65-46-21-9-10-22-47(46)66(45-26-14-36-76-40(45)2)74-57-34-30-53-51-28-32-55-69-54(31-27-50(67(51)69)52-29-33-56(73(65)74)70(57)68(52)53)71-63(42-15-5-3-6-16-42)60-37-58-48-23-11-19-41-20-12-24-49(62(41)48)59(58)38-61(60)64(72(55)71)43-17-7-4-8-18-43;65-31-36-11-3-5-15-38(36)57-54-29-52-40-17-7-13-33-14-8-18-41(56(33)40)53(52)30-55(54)58(39-16-6-4-12-37(39)32-66)64-49-26-24-45-43-20-22-47-51-28-35-10-2-1-9-34(35)27-50(51)46-21-19-42(59(43)61(46)47)44-23-25-48(63(57)64)62(49)60(44)45/h3-38H,1-2H3;3-37H,1-2H3;3-38H,1-2H3;1-30H.

What are the key properties of 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine?

4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine has a molecular weight of 3800.52 g/mol, XLogP of 81.56, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[30,37-bis(2-methylphenyl)-19-pyridin-4-yl-10-(trifluoromethyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine;4-[3,19-bis(2-methylphenyl)-10-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7(50),8,10,12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]dibenzothiophene;2-[19-(2-cyanophenyl)-3-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaenyl]benzonitrile;2-methyl-3-[37-(2-methyl-3-pyridinyl)-3,19-diphenyl-30-tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(45),2,4(18),5,7,9,11(50),12,14,16,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaenyl]pyridine is sourced from PubChem (CID 158814938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158814938 — identifiers, structure, computed properties (public domain)

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