28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene

C176H110N14OS — CID 157173700

IUPAC28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3c(cc21)c1cc2ccccc2cc1n3-c1cc(-c2cccnc2)cc(-c2ccccn2)c1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3ccc4ccccc4c35)n2)cc1.c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5oc6c7ccccc7ccc6c5cc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)n2)cc1
InChIInChI=1S/C47H29N5.C45H31N3.C42H25N3O.C42H25N3S/c1-4-15-31(16-5-1)45-48-46(32-17-6-2-7-18-32)50-47(49-45)52-41-27-34-20-11-10-19-33(34)26-37(41)38-28-39-43(29-42(38)52)51(35-21-8-3-9-22-35)40-25-24-30-14-12-13-23-36(30)44(39)40;1-45(2)40-23-30-12-5-3-10-28(30)21-36(40)37-26-44-39(25-41(37)45)38-22-29-11-4-6-13-31(29)24-43(38)48(44)35-19-33(32-14-9-16-46-27-32)18-34(20-35)42-15-7-8-17-47-42;1-3-12-27(13-4-1)36-25-40(44-42(43-36)28-14-5-2-6-15-28)45-37-22-30-17-8-7-16-29(30)21-33(37)34-24-39-35(23-38(34)45)32-20-19-26-11-9-10-18-31(26)41(32)46-39;1-3-13-28(14-4-1)34-25-35(29-15-5-2-6-16-29)44-42(43-34)45-36-21-19-26-11-7-9-17-30(26)40(36)32-24-39-33(23-37(32)45)41-31-18-10-8-12-27(31)20-22-38(41)46-39/h1-29H;3-27H,1-2H3;2*1-25H
InChIKeyANTMSRKXKAWJTJ-UHFFFAOYSA-N
MW2468.98 g/mol
LogP45.92
Rot. Bonds13

About 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene

28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene (PubChem CID 157173700) has the molecular formula C176H110N14OS and a molecular weight of 2468.98 g/mol. Its IUPAC name is 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
PubChem CID157173700
Molecular FormulaC176H110N14OS
Molecular Weight2468.98 g/mol
Exact Mass2466.87
IUPAC Name28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3c(cc21)c1cc2ccccc2cc1n3-c1cc(-c2cccnc2)cc(-c2ccccn2)c1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3ccc4ccccc4c35)n2)cc1.c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5oc6c7ccccc7ccc6c5cc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)n2)cc1
InChIInChI=1S/C47H29N5.C45H31N3.C42H25N3O.C42H25N3S/c1-4-15-31(16-5-1)45-48-46(32-17-6-2-7-18-32)50-47(49-45)52-41-27-34-20-11-10-19-33(34)26-37(41)38-28-39-43(29-42(38)52)51(35-21-8-3-9-22-35)40-25-24-30-14-12-13-23-36(30)44(39)40;1-45(2)40-23-30-12-5-3-10-28(30)21-36(40)37-26-44-39(25-41(37)45)38-22-29-11-4-6-13-31(29)24-43(38)48(44)35-19-33(32-14-9-16-46-27-32)18-34(20-35)42-15-7-8-17-47-42;1-3-12-27(13-4-1)36-25-40(44-42(43-36)28-14-5-2-6-15-28)45-37-22-30-17-8-7-16-29(30)21-33(37)34-24-39-35(23-38(34)45)32-20-19-26-11-9-10-18-31(26)41(32)46-39;1-3-13-28(14-4-1)34-25-35(29-15-5-2-6-16-29)44-42(43-34)45-36-21-19-26-11-7-9-17-30(26)40(36)32-24-39-33(23-37(32)45)41-31-18-10-8-12-27(31)20-22-38(41)46-39/h1-29H;3-27H,1-2H3;2*1-25H
InChIKeyANTMSRKXKAWJTJ-UHFFFAOYSA-N
XLogP45.92
TPSA153.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002468.98
LogP ≤ 545.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

18-(4-Dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 134276447
CID 157340844
CID 157340844
4-[3-([1]Benzofuro[3,2-c]carbazol-5-yl)-4-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile;4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile;4-[3-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-isocyanophenyl]phenyl]-3-methylbenzonitrile;4-[4-[4-cyano-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-3-methylbenzonitrile;4-[4-[4-cyano-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-3-(trifluoromethyl)benzonitrile;4-[4-[4-cyano-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 157994465
5-[2-[2-([1]Benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[2-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-3-(trifluoromethyl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 158357607
CID 158982912
CID 158982912
9-[4-[4-(4-Dibenzofuran-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]phenyl]carbazole;9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)carbazole;9-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)carbazole;8-[4-[4-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine
CID 160034025
9-Dibenzofuran-2-yl-3-isocyano-6-(10-pyridin-2-ylanthracen-9-yl)carbazole;9-dibenzofuran-2-yl-3-isocyano-6-(10-pyridin-3-ylanthracen-9-yl)carbazole;9-dibenzofuran-2-yl-3-isocyano-6-(10-pyridin-4-ylanthracen-9-yl)carbazole;9-dibenzothiophen-2-yl-3-isocyano-6-(10-pyridin-4-ylanthracen-9-yl)carbazole;9-(4-fluorophenyl)-3-isocyano-6-(10-quinolin-2-ylanthracen-9-yl)carbazole;3-isocyano-9-(4-nitrophenyl)-6-(10-quinolin-8-ylanthracen-9-yl)carbazole;3-isocyano-6-(10-quinolin-2-ylanthracen-9-yl)-9-[4-(trifluoromethyl)phenyl]carbazole;3-isocyano-6-(10-quinolin-8-ylanthracen-9-yl)-9-[5-(trifluoromethyl)-2-pyridinyl]carbazole
CID 160380488
5-[2-[5-([1]Benzofuro[3,2-c]carbazol-5-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[2-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[2-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole;5-[2-[5-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole;5-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(trifluoromethyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 160986662
CID 161583435
CID 161583435
CID 161615848
CID 161615848
CID 161814794
CID 161814794
12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
The IUPAC name of 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene (CID 157173700) is 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene is CC1(C)c2cc3ccccc3cc2-c2cc3c(cc21)c1cc2ccccc2cc1n3-c1cc(-c2cccnc2)cc(-c2ccccn2)c1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3ccc4ccccc4c35)n2)cc1.c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5oc6c7ccccc7ccc6c5cc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)n2)cc1.
What is the InChIKey of 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
The InChIKey is ANTMSRKXKAWJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5.C45H31N3.C42H25N3O.C42H25N3S/c1-4-15-31(16-5-1)45-48-46(32-17-6-2-7-18-32)50-47(49-45)52-41-27-34-20-11-10-19-33(34)26-37(41)38-28-39-43(29-42(38)52)51(35-21-8-3-9-22-35)40-25-24-30-14-12-13-23-36(30)44(39)40;1-45(2)40-23-30-12-5-3-10-28(30)21-36(40)37-26-44-39(25-41(37)45)38-22-29-11-4-6-13-31(29)24-43(38)48(44)35-19-33(32-14-9-16-46-27-32)18-34(20-35)42-15-7-8-17-47-42;1-3-12-27(13-4-1)36-25-40(44-42(43-36)28-14-5-2-6-15-28)45-37-22-30-17-8-7-16-29(30)21-33(37)34-24-39-35(23-38(34)45)32-20-19-26-11-9-10-18-31(26)41(32)46-39;1-3-13-28(14-4-1)34-25-35(29-15-5-2-6-16-29)44-42(43-34)45-36-21-19-26-11-7-9-17-30(26)40(36)32-24-39-33(23-37(32)45)41-31-18-10-8-12-27(31)20-22-38(41)46-39/h1-29H;3-27H,1-2H3;2*1-25H.
What are the key properties of 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene?
28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene has a molecular weight of 2468.98 g/mol, XLogP of 45.92, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 28,28-dimethyl-14-(3-pyridin-2-yl-5-pyridin-3-ylphenyl)-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;14-(2,6-diphenylpyrimidin-4-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 157173700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).