19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C192H123N13S4 — CID 158912132

IUPAC19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESCC(C)(C)c1ccc2sc3c(ccc4c3c3c5ccccc5ccc3n4-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2c1.[2H]c1c([2H])c([2H])c2c(sc3c2ccc2c3c3c4ccccc4ccc3n2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1[2H].c1ccc(-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5c6sc7ccc(-c8cccc9ccccc89)cc7c6ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3sc4c(ccc5c4c4c6ccccc6ccc4n5-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3c2)cc1
InChIInChI=1S/C54H33N3S.C50H31N3S.C45H33N3S.C43H26N4S/c1-3-14-36(15-4-1)46-33-47(56-54(55-46)38-16-5-2-6-17-38)37-22-26-40(27-23-37)57-48-29-24-35-13-8-10-20-43(35)51(48)52-49(57)30-28-44-45-32-39(25-31-50(45)58-53(44)52)42-21-11-18-34-12-7-9-19-41(34)42;1-4-12-32(13-5-1)37-23-29-46-41(30-37)40-26-28-45-48(49(40)54-46)47-39-19-11-10-14-33(39)22-27-44(47)53(45)38-24-20-36(21-25-38)50-51-42(34-15-6-2-7-16-34)31-43(52-50)35-17-8-3-9-18-35;1-45(2,3)30-20-26-40-35(27-30)34-23-25-39-42(43(34)49-40)41-33-14-8-7-11-28(33)19-24-38(41)47(39)32-21-17-29(18-22-32)44-46-36-15-9-10-16-37(36)48(44)31-12-5-4-6-13-31;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-21-27-11-7-8-16-32(27)38(35)39-36(47)26-24-34-33-17-9-10-18-37(33)48-40(34)39/h1-33H;1-31H;4-27H,1-3H3;1-26H/i;;;9D,10D,17D,18D
InChIKeyJGTXZYCNVRFWEL-YCBIQWOTSA-N
MW2744.48 g/mol
LogP52.78
Rot. Bonds17

About 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 158912132) has the molecular formula C192H123N13S4 and a molecular weight of 2744.48 g/mol. Its IUPAC name is 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID158912132
Molecular FormulaC192H123N13S4
Molecular Weight2744.48 g/mol
Exact Mass2741.92
IUPAC Name19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESCC(C)(C)c1ccc2sc3c(ccc4c3c3c5ccccc5ccc3n4-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2c1.[2H]c1c([2H])c([2H])c2c(sc3c2ccc2c3c3c4ccccc4ccc3n2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1[2H].c1ccc(-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5c6sc7ccc(-c8cccc9ccccc89)cc7c6ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3sc4c(ccc5c4c4c6ccccc6ccc4n5-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3c2)cc1
InChIInChI=1S/C54H33N3S.C50H31N3S.C45H33N3S.C43H26N4S/c1-3-14-36(15-4-1)46-33-47(56-54(55-46)38-16-5-2-6-17-38)37-22-26-40(27-23-37)57-48-29-24-35-13-8-10-20-43(35)51(48)52-49(57)30-28-44-45-32-39(25-31-50(45)58-53(44)52)42-21-11-18-34-12-7-9-19-41(34)42;1-4-12-32(13-5-1)37-23-29-46-41(30-37)40-26-28-45-48(49(40)54-46)47-39-19-11-10-14-33(39)22-27-44(47)53(45)38-24-20-36(21-25-38)50-51-42(34-15-6-2-7-16-34)31-43(52-50)35-17-8-3-9-18-35;1-45(2,3)30-20-26-40-35(27-30)34-23-25-39-42(43(34)49-40)41-33-14-8-7-11-28(33)19-24-38(41)47(39)32-21-17-29(18-22-32)44-46-36-15-9-10-16-37(36)48(44)31-12-5-4-6-13-31;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-21-27-11-7-8-16-32(27)38(35)39-36(47)26-24-34-33-17-9-10-18-37(33)48-40(34)39/h1-33H;1-31H;4-27H,1-3H3;1-26H/i;;;9D,10D,17D,18D
InChIKeyJGTXZYCNVRFWEL-YCBIQWOTSA-N
XLogP52.78
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002744.48
LogP ≤ 552.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

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3-(4-tert-butylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-(4-tert-butylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;5-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
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9-[4-[6-(4-dibenzothiophen-2-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole;9-[4-[6-(4-dibenzothiophen-2-ylphenyl)-2-[4-(2-phenylbenzimidazol-1-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
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2-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine;1-[4-[4-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
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2-[3-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole;2-[3-(2,8-ditert-butyldibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole;2-[3-(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole;2-[3-[2,8-di(propan-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
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2-(4-deuteriophenyl)-1-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]benzimidazole;2-(4-deuteriophenyl)-1-[4-(4,6-diphenyl-2-pyridinyl)phenyl]benzimidazole;1-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-(4-methylphenyl)benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The IUPAC name of 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 158912132) is 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The canonical SMILES for 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is CC(C)(C)c1ccc2sc3c(ccc4c3c3c5ccccc5ccc3n4-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2c1.[2H]c1c([2H])c([2H])c2c(sc3c2ccc2c3c3c4ccccc4ccc3n2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1[2H].c1ccc(-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5c6sc7ccc(-c8cccc9ccccc89)cc7c6ccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3sc4c(ccc5c4c4c6ccccc6ccc4n5-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c3c2)cc1.
What is the InChIKey of 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The InChIKey is JGTXZYCNVRFWEL-YCBIQWOTSA-N. The full InChI is InChI=1S/C54H33N3S.C50H31N3S.C45H33N3S.C43H26N4S/c1-3-14-36(15-4-1)46-33-47(56-54(55-46)38-16-5-2-6-17-38)37-22-26-40(27-23-37)57-48-29-24-35-13-8-10-20-43(35)51(48)52-49(57)30-28-44-45-32-39(25-31-50(45)58-53(44)52)42-21-11-18-34-12-7-9-19-41(34)42;1-4-12-32(13-5-1)37-23-29-46-41(30-37)40-26-28-45-48(49(40)54-46)47-39-19-11-10-14-33(39)22-27-44(47)53(45)38-24-20-36(21-25-38)50-51-42(34-15-6-2-7-16-34)31-43(52-50)35-17-8-3-9-18-35;1-45(2,3)30-20-26-40-35(27-30)34-23-25-39-42(43(34)49-40)41-33-14-8-7-11-28(33)19-24-38(41)47(39)32-21-17-29(18-22-32)44-46-36-15-9-10-16-37(36)48(44)31-12-5-4-6-13-31;1-3-12-28(13-4-1)41-44-42(29-14-5-2-6-15-29)46-43(45-41)30-19-22-31(23-20-30)47-35-25-21-27-11-7-8-16-32(27)38(35)39-36(47)26-24-34-33-17-9-10-18-37(33)48-40(34)39/h1-33H;1-31H;4-27H,1-3H3;1-26H/i;;;9D,10D,17D,18D.
What are the key properties of 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 2744.48 g/mol, XLogP of 52.78, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 19-tert-butyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19-naphthalen-1-yl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19-phenyl-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(22),18,20-undecaene;18,19,20,21-tetradeuterio-12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 158912132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).