11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene

C214H128N16S5 — CID 158469306

IUPAC11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c3c3ccccc3n4-c3ccnc(-c4ccccc4)n3)cc2)c([2H])c1[2H].c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7sc8cc9c(cc8c7ccc65)c5ccccc5n9-c5cccc6ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7cc8c(cc7c6ccc54)c4ccccc4n8-c4cccc5sc6ccccc6c45)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6cc7c(cc6c5ccc43)c3ccccc3n7-c3ccccc3)ncc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C62H38N4S.C56H32N4S2.C50H30N4S.C46H28N4S/c1-3-15-42(16-4-1)52-37-53(64-62(63-52)44-17-5-2-6-18-44)43-28-26-39(27-29-43)40-30-32-45(33-31-40)65-56-24-12-10-22-49(56)60-57(65)35-34-48-51-36-50-47-21-9-11-23-55(47)66(58(50)38-59(51)67-61(48)60)54-25-13-19-41-14-7-8-20-46(41)54;1-2-13-33(14-3-1)34-25-27-35(28-26-34)54-38-16-4-8-19-43(38)57-56(58-54)60-45-21-10-6-17-39(45)53-47(60)30-29-37-42-31-41-36-15-5-9-20-44(36)59(48(41)32-51(42)62-55(37)53)46-22-12-24-50-52(46)40-18-7-11-23-49(40)61-50;1-3-15-32(16-4-1)48-41(35-23-13-17-31-14-7-8-20-34(31)35)30-51-50(52-48)54-43-25-12-10-22-38(43)47-44(54)27-26-37-40-28-39-36-21-9-11-24-42(36)53(33-18-5-2-6-19-33)45(39)29-46(40)55-49(37)47;1-3-11-29(12-4-1)30-19-21-32(22-20-30)49-38-17-9-7-15-33(38)36-27-37-34-23-24-40-44(45(34)51-42(37)28-41(36)49)35-16-8-10-18-39(35)50(40)43-25-26-47-46(48-43)31-13-5-2-6-14-31/h1-38H;1-32H;1-30H;1-28H/i;;;1D,3D,4D,11D,12D
InChIKeyHGDPDAIMKXUPCX-RNCKXWSUSA-N
MW3088.86 g/mol
LogP58.65
Rot. Bonds18

About 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene

11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene (PubChem CID 158469306) has the molecular formula C214H128N16S5 and a molecular weight of 3088.86 g/mol. Its IUPAC name is 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
PubChem CID158469306
Molecular FormulaC214H128N16S5
Molecular Weight3088.86 g/mol
Exact Mass3085.94
IUPAC Name11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c3c3ccccc3n4-c3ccnc(-c4ccccc4)n3)cc2)c([2H])c1[2H].c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7sc8cc9c(cc8c7ccc65)c5ccccc5n9-c5cccc6ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7cc8c(cc7c6ccc54)c4ccccc4n8-c4cccc5sc6ccccc6c45)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6cc7c(cc6c5ccc43)c3ccccc3n7-c3ccccc3)ncc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C62H38N4S.C56H32N4S2.C50H30N4S.C46H28N4S/c1-3-15-42(16-4-1)52-37-53(64-62(63-52)44-17-5-2-6-18-44)43-28-26-39(27-29-43)40-30-32-45(33-31-40)65-56-24-12-10-22-49(56)60-57(65)35-34-48-51-36-50-47-21-9-11-23-55(47)66(58(50)38-59(51)67-61(48)60)54-25-13-19-41-14-7-8-20-46(41)54;1-2-13-33(14-3-1)34-25-27-35(28-26-34)54-38-16-4-8-19-43(38)57-56(58-54)60-45-21-10-6-17-39(45)53-47(60)30-29-37-42-31-41-36-15-5-9-20-44(36)59(48(41)32-51(42)62-55(37)53)46-22-12-24-50-52(46)40-18-7-11-23-49(40)61-50;1-3-15-32(16-4-1)48-41(35-23-13-17-31-14-7-8-20-34(31)35)30-51-50(52-48)54-43-25-12-10-22-38(43)47-44(54)27-26-37-40-28-39-36-21-9-11-24-42(36)53(33-18-5-2-6-19-33)45(39)29-46(40)55-49(37)47;1-3-11-29(12-4-1)30-19-21-32(22-20-30)49-38-17-9-7-15-33(38)36-27-37-34-23-24-40-44(45(34)51-42(37)28-41(36)49)35-16-8-10-18-39(35)50(40)43-25-26-47-46(48-43)31-13-5-2-6-14-31/h1-38H;1-32H;1-30H;1-28H/i;;;1D,3D,4D,11D,12D
InChIKeyHGDPDAIMKXUPCX-RNCKXWSUSA-N
XLogP58.65
TPSA142.56 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003088.86
LogP ≤ 558.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

3-dibenzothiophen-4-yl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;7-phenyl-10-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 158682512
15-phenyl-19-[4-(4-phenylquinazolin-2-yl)phenyl]-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene;18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene;22-phenyl-18-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 159257499
3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159551431
2-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole;3-(9-phenylcarbazol-3-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 159438708
2-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-[4-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 160697794
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;1-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]pyridine;4-[14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine;bis(9-[4-(3-phenylphenyl)phenyl]-14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene)
CID 159410343
9-[9-(4-dibenzothiophen-4-ylpyrimidin-2-yl)-6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)carbazol-3-yl]-5-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 170096364
3-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)carbazole;2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinolin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinolin-2-yl)carbazole;triphenyl-[3-[2-(2-phenylcarbazol-9-yl)pyrimidin-4-yl]phenyl]silane
CID 159981859
7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 157090174
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 160758433
5-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-c]carbazole;5-(2,6-diphenyl-4-pyridinyl)-[1]benzothiolo[3,2-c]carbazole;5-(2,4-diphenylpyrimidin-5-yl)-[1]benzothiolo[3,2-c]carbazole;5-(2,6-diphenylpyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-naphthalen-2-yl-[1]benzothiolo[3,2-c]carbazole;5-phenyl-[1]benzothiolo[3,2-c]carbazole;5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole;5-(4-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 158293991
2-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 162006588

Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
The IUPAC name of 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene (CID 158469306) is 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene is [2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c3c3ccccc3n4-c3ccnc(-c4ccccc4)n3)cc2)c([2H])c1[2H].c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7sc8cc9c(cc8c7ccc65)c5ccccc5n9-c5cccc6ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7cc8c(cc7c6ccc54)c4ccccc4n8-c4cccc5sc6ccccc6c45)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6cc7c(cc6c5ccc43)c3ccccc3n7-c3ccccc3)ncc2-c2cccc3ccccc23)cc1.
What is the InChIKey of 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
The InChIKey is HGDPDAIMKXUPCX-RNCKXWSUSA-N. The full InChI is InChI=1S/C62H38N4S.C56H32N4S2.C50H30N4S.C46H28N4S/c1-3-15-42(16-4-1)52-37-53(64-62(63-52)44-17-5-2-6-18-44)43-28-26-39(27-29-43)40-30-32-45(33-31-40)65-56-24-12-10-22-49(56)60-57(65)35-34-48-51-36-50-47-21-9-11-23-55(47)66(58(50)38-59(51)67-61(48)60)54-25-13-19-41-14-7-8-20-46(41)54;1-2-13-33(14-3-1)34-25-27-35(28-26-34)54-38-16-4-8-19-43(38)57-56(58-54)60-45-21-10-6-17-39(45)53-47(60)30-29-37-42-31-41-36-15-5-9-20-44(36)59(48(41)32-51(42)62-55(37)53)46-22-12-24-50-52(46)40-18-7-11-23-49(40)61-50;1-3-15-32(16-4-1)48-41(35-23-13-17-31-14-7-8-20-34(31)35)30-51-50(52-48)54-43-25-12-10-22-38(43)47-44(54)27-26-37-40-28-39-36-21-9-11-24-42(36)53(33-18-5-2-6-19-33)45(39)29-46(40)55-49(37)47;1-3-11-29(12-4-1)30-19-21-32(22-20-30)49-38-17-9-7-15-33(38)36-27-37-34-23-24-40-44(45(34)51-42(37)28-41(36)49)35-16-8-10-18-39(35)50(40)43-25-26-47-46(48-43)31-13-5-2-6-14-31/h1-38H;1-32H;1-30H;1-28H/i;;;1D,3D,4D,11D,12D.
What are the key properties of 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene?
11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene has a molecular weight of 3088.86 g/mol, XLogP of 58.65, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-1-yl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-11-naphthalen-1-yl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;24-(5-naphthalen-1-yl-4-phenylpyrimidin-2-yl)-11-phenyl-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene;11-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-24-(2-phenylpyrimidin-4-yl)-15-thia-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 158469306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).