19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine

C329H193N7O5S — CID 161206222

IUPAC19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine
SMILESCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)n2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)nc2)cc1.c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)cccc12
InChIInChI=1S/2C68H40N2O.C66H40N2O.C64H36OS.C63H37NO/c1-3-19-41(20-4-1)60-40-61(70-68(69-60)42-21-5-2-6-22-42)65-50-29-13-17-33-54(50)67(55-34-18-14-30-51(55)65)66-52-31-15-11-27-48(52)64(49-28-12-16-32-53(49)66)43-35-36-62-58(37-43)59-38-56-46-25-9-7-23-44(46)45-24-8-10-26-47(45)57(56)39-63(59)71-62;1-3-19-41(20-4-1)60-40-61(42-21-5-2-6-22-42)70-68(69-60)67-54-33-17-15-31-52(54)66(53-32-16-18-34-55(53)67)65-50-29-13-11-27-48(50)64(49-28-12-14-30-51(49)65)43-35-36-62-58(37-43)59-38-56-46-25-9-7-23-44(46)45-24-8-10-26-47(45)57(56)39-63(59)71-62;1-39-67-59-28-14-15-29-60(59)68(39)42-33-30-40(31-34-42)63-47-20-6-10-24-51(47)65(52-25-11-7-21-48(52)63)66-53-26-12-8-22-49(53)64(50-23-9-13-27-54(50)66)41-32-35-61-57(36-41)58-37-55-45-18-4-2-16-43(45)44-17-3-5-19-46(44)56(55)38-62(58)69-61;1-3-18-40-38(16-1)39-17-2-4-19-41(39)54-36-58-56(35-53(40)54)55-34-37(32-33-57(55)65-58)60-43-21-5-9-25-47(43)62(48-26-10-6-22-44(48)60)63-49-27-11-7-23-45(49)61(46-24-8-12-28-50(46)63)52-30-15-29-51-42-20-13-14-31-59(42)66-64(51)52;1-2-16-38(17-3-1)40-30-32-57(64-37-40)61-47-24-10-14-28-51(47)63(52-29-15-11-25-48(52)61)62-49-26-12-8-22-45(49)60(46-23-9-13-27-50(46)62)39-31-33-58-55(34-39)56-35-53-43-20-6-4-18-41(43)42-19-5-7-21-44(42)54(53)36-59(56)65-58/h2*1-40H;2-38H,1H3;1-36H;1-37H
InChIKeyUVPZYUSBADQNQU-UHFFFAOYSA-N
MW4356.27 g/mol
LogP92.62
Rot. Bonds21

About 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine

19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine (PubChem CID 161206222) has the molecular formula C329H193N7O5S and a molecular weight of 4356.27 g/mol. Its IUPAC name is 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine.

Molecular Properties

Compound Name19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine
PubChem CID161206222
Molecular FormulaC329H193N7O5S
Molecular Weight4356.27 g/mol
Exact Mass4352.48
IUPAC Name19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine
SMILESCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)n2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)nc2)cc1.c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)cccc12
InChIInChI=1S/2C68H40N2O.C66H40N2O.C64H36OS.C63H37NO/c1-3-19-41(20-4-1)60-40-61(70-68(69-60)42-21-5-2-6-22-42)65-50-29-13-17-33-54(50)67(55-34-18-14-30-51(55)65)66-52-31-15-11-27-48(52)64(49-28-12-16-32-53(49)66)43-35-36-62-58(37-43)59-38-56-46-25-9-7-23-44(46)45-24-8-10-26-47(45)57(56)39-63(59)71-62;1-3-19-41(20-4-1)60-40-61(42-21-5-2-6-22-42)70-68(69-60)67-54-33-17-15-31-52(54)66(53-32-16-18-34-55(53)67)65-50-29-13-11-27-48(50)64(49-28-12-14-30-51(49)65)43-35-36-62-58(37-43)59-38-56-46-25-9-7-23-44(46)45-24-8-10-26-47(45)57(56)39-63(59)71-62;1-39-67-59-28-14-15-29-60(59)68(39)42-33-30-40(31-34-42)63-47-20-6-10-24-51(47)65(52-25-11-7-21-48(52)63)66-53-26-12-8-22-49(53)64(50-23-9-13-27-54(50)66)41-32-35-61-57(36-41)58-37-55-45-18-4-2-16-43(45)44-17-3-5-19-46(44)56(55)38-62(58)69-61;1-3-18-40-38(16-1)39-17-2-4-19-41(39)54-36-58-56(35-53(40)54)55-34-37(32-33-57(55)65-58)60-43-21-5-9-25-47(43)62(48-26-10-6-22-44(48)60)63-49-27-11-7-23-45(49)61(46-24-8-12-28-50(46)63)52-30-15-29-51-42-20-13-14-31-59(42)66-64(51)52;1-2-16-38(17-3-1)40-30-32-57(64-37-40)61-47-24-10-14-28-51(47)63(52-29-15-11-25-48(52)61)62-49-26-12-8-22-45(49)60(46-23-9-13-27-50(46)62)39-31-33-58-55(34-39)56-35-53-43-20-6-4-18-41(43)42-19-5-7-21-44(42)54(53)36-59(56)65-58/h2*1-40H;2-38H,1H3;1-36H;1-37H
InChIKeyUVPZYUSBADQNQU-UHFFFAOYSA-N
XLogP92.62
TPSA147.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004356.27
LogP ≤ 592.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine?
The IUPAC name of 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine (CID 161206222) is 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine.
What is the SMILES notation for 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine?
The canonical SMILES for 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine is Cc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)n2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)nc2)cc1.c1ccc2c(c1)sc1c(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)cccc12.
What is the InChIKey of 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine?
The InChIKey is UVPZYUSBADQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C68H40N2O.C66H40N2O.C64H36OS.C63H37NO/c1-3-19-41(20-4-1)60-40-61(70-68(69-60)42-21-5-2-6-22-42)65-50-29-13-17-33-54(50)67(55-34-18-14-30-51(55)65)66-52-31-15-11-27-48(52)64(49-28-12-16-32-53(49)66)43-35-36-62-58(37-43)59-38-56-46-25-9-7-23-44(46)45-24-8-10-26-47(45)57(56)39-63(59)71-62;1-3-19-41(20-4-1)60-40-61(42-21-5-2-6-22-42)70-68(69-60)67-54-33-17-15-31-52(54)66(53-32-16-18-34-55(53)67)65-50-29-13-11-27-48(50)64(49-28-12-14-30-51(49)65)43-35-36-62-58(37-43)59-38-56-46-25-9-7-23-44(46)45-24-8-10-26-47(45)57(56)39-63(59)71-62;1-39-67-59-28-14-15-29-60(59)68(39)42-33-30-40(31-34-42)63-47-20-6-10-24-51(47)65(52-25-11-7-21-48(52)63)66-53-26-12-8-22-49(53)64(50-23-9-13-27-54(50)66)41-32-35-61-57(36-41)58-37-55-45-18-4-2-16-43(45)44-17-3-5-19-46(44)56(55)38-62(58)69-61;1-3-18-40-38(16-1)39-17-2-4-19-41(39)54-36-58-56(35-53(40)54)55-34-37(32-33-57(55)65-58)60-43-21-5-9-25-47(43)62(48-26-10-6-22-44(48)60)63-49-27-11-7-23-45(49)61(46-24-8-12-28-50(46)63)52-30-15-29-51-42-20-13-14-31-59(42)66-64(51)52;1-2-16-38(17-3-1)40-30-32-57(64-37-40)61-47-24-10-14-28-51(47)63(52-29-15-11-25-48(52)61)62-49-26-12-8-22-45(49)60(46-23-9-13-27-50(46)62)39-31-33-58-55(34-39)56-35-53-43-20-6-4-18-41(43)42-19-5-7-21-44(42)54(53)36-59(56)65-58/h2*1-40H;2-38H,1H3;1-36H;1-37H.
What are the key properties of 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine?
19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine has a molecular weight of 4356.27 g/mol, XLogP of 92.62, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[10-(10-dibenzothiophen-4-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene;2-methyl-1-[4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]phenyl]benzimidazole;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-4,6-diphenylpyrimidine;4-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-2,6-diphenylpyrimidine;2-[10-[10-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]-5-phenylpyridine is sourced from PubChem (CID 161206222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).