5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C222H142N12O3S3 — CID 162103171

IUPAC5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESc1ccc(-c2cc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc(-n3c4ccccc4c4c5oc6c(ccc7c6c6ccccc6n7-c6cccc7c6sc6ccccc67)c5ccc43)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccc8sc9ccccc9c8c7)c6ccc54)cc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3cccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7cccc8c7sc7ccccc78)c6ccc54)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C78H50N4OS.2C72H46N4OS/c1-6-23-51(24-7-1)52-45-53(54-48-60(79(55-25-8-2-9-26-55)56-27-10-3-11-28-56)50-61(49-54)80(57-29-12-4-13-30-57)58-31-14-5-15-32-58)47-59(46-52)81-68-37-19-16-34-66(68)74-70(81)43-41-63-64-42-44-71-75(77(64)83-76(63)74)67-35-17-20-38-69(67)82(71)72-39-22-36-65-62-33-18-21-40-73(62)84-78(65)72;1-5-22-49(23-6-1)73(50-24-7-2-8-25-50)54-44-48(45-55(46-54)74(51-26-9-3-10-27-51)52-28-11-4-12-29-52)47-21-19-30-53(43-47)75-62-35-16-13-32-60(62)68-64(75)41-39-57-58-40-42-65-69(71(58)77-70(57)68)61-33-14-17-36-63(61)76(65)66-37-20-34-59-56-31-15-18-38-67(56)78-72(59)66;1-5-19-49(20-6-1)73(50-21-7-2-8-22-50)55-43-48(44-56(45-55)74(51-23-9-3-10-24-51)52-25-11-4-12-26-52)47-33-35-53(36-34-47)75-63-30-16-13-28-60(63)69-65(75)40-38-58-59-39-41-66-70(72(59)77-71(58)69)61-29-14-17-31-64(61)76(66)54-37-42-68-62(46-54)57-27-15-18-32-67(57)78-68/h1-50H;2*1-46H
InChIKeyZFDRYNHSKGRWQM-UHFFFAOYSA-N
MW3121.86 g/mol
LogP63.93
Rot. Bonds28

About 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 162103171) has the molecular formula C222H142N12O3S3 and a molecular weight of 3121.86 g/mol. Its IUPAC name is 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
PubChem CID162103171
Molecular FormulaC222H142N12O3S3
Molecular Weight3121.86 g/mol
Exact Mass3119.05
IUPAC Name5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESc1ccc(-c2cc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc(-n3c4ccccc4c4c5oc6c(ccc7c6c6ccccc6n7-c6cccc7c6sc6ccccc67)c5ccc43)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccc8sc9ccccc9c8c7)c6ccc54)cc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3cccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7cccc8c7sc7ccccc78)c6ccc54)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C78H50N4OS.2C72H46N4OS/c1-6-23-51(24-7-1)52-45-53(54-48-60(79(55-25-8-2-9-26-55)56-27-10-3-11-28-56)50-61(49-54)80(57-29-12-4-13-30-57)58-31-14-5-15-32-58)47-59(46-52)81-68-37-19-16-34-66(68)74-70(81)43-41-63-64-42-44-71-75(77(64)83-76(63)74)67-35-17-20-38-69(67)82(71)72-39-22-36-65-62-33-18-21-40-73(62)84-78(65)72;1-5-22-49(23-6-1)73(50-24-7-2-8-25-50)54-44-48(45-55(46-54)74(51-26-9-3-10-27-51)52-28-11-4-12-29-52)47-21-19-30-53(43-47)75-62-35-16-13-32-60(62)68-64(75)41-39-57-58-40-42-65-69(71(58)77-70(57)68)61-33-14-17-36-63(61)76(65)66-37-20-34-59-56-31-15-18-38-67(56)78-72(59)66;1-5-19-49(20-6-1)73(50-21-7-2-8-22-50)55-43-48(44-56(45-55)74(51-23-9-3-10-24-51)52-25-11-4-12-26-52)47-33-35-53(36-34-47)75-63-30-16-13-28-60(63)69-65(75)40-38-58-59-39-41-66-70(72(59)77-71(58)69)61-29-14-17-31-64(61)76(66)54-37-42-68-62(46-54)57-27-15-18-32-67(57)78-68/h1-50H;2*1-46H
InChIKeyZFDRYNHSKGRWQM-UHFFFAOYSA-N
XLogP63.93
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003121.86
LogP ≤ 563.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine with MolForge

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Related Compounds

14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-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-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170116120
N-dibenzofuran-2-yl-N-[4-(24-dibenzofuran-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]dibenzofuran-2-amine;N-dibenzothiophen-2-yl-N-[4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]dibenzothiophen-2-amine;N-[4-[20,24-di(dibenzofuran-2-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18(23),19,21,26-dodecaen-6-yl]phenyl]-N,4-diphenylaniline;N,N-diphenyl-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)aniline;N,N-diphenyl-4-[3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]aniline
CID 160712701
6-(3-dibenzothiophen-2-ylphenyl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;ethane
CID 144604352
1-N,3-N-di(dibenzothiophen-2-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetra(dibenzothiophen-2-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzene-1,3-diamine
CID 159867112
9-dibenzofuran-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-phenyl-3-[3-(3-triphenylen-2-ylphenyl)carbazol-9-yl]carbazole
CID 158857501
3,6-di(carbazol-9-yl)-9-dibenzothiophen-2-ylcarbazole;3,6-di(carbazol-9-yl)-9-dibenzothiophen-4-ylcarbazole;3,6-di(carbazol-9-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole
CID 159252126
3,9-bis(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 159421498
5-dibenzofuran-4-yl-2-phenyl-[1]benzofuro[3,2-c]carbazole;5-dibenzothiophen-4-yl-3-phenyl-[1]benzofuro[3,2-c]carbazole;5-(6,9-diphenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazole;3-phenyl-5-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 158788066
2,9-bis(9-phenylcarbazol-3-yl)carbazole;3-[9-(4-carbazol-9-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;3-(9-dibenzothiophen-2-ylcarbazol-2-yl)-9-phenylcarbazole;3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 158637299
3-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086568
8-carbazol-9-yl-N-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 90372249
3-carbazol-9-yl-9-[8-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]carbazole
CID 118349988

Frequently Asked Questions

What is the IUPAC name of 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The IUPAC name of 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 162103171) is 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The canonical SMILES for 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is c1ccc(-c2cc(-c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc(-n3c4ccccc4c4c5oc6c(ccc7c6c6ccccc6n7-c6cccc7c6sc6ccccc67)c5ccc43)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7ccc8sc9ccccc9c8c7)c6ccc54)cc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3cccc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7cccc8c7sc7ccccc78)c6ccc54)c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The InChIKey is ZFDRYNHSKGRWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50N4OS.2C72H46N4OS/c1-6-23-51(24-7-1)52-45-53(54-48-60(79(55-25-8-2-9-26-55)56-27-10-3-11-28-56)50-61(49-54)80(57-29-12-4-13-30-57)58-31-14-5-15-32-58)47-59(46-52)81-68-37-19-16-34-66(68)74-70(81)43-41-63-64-42-44-71-75(77(64)83-76(63)74)67-35-17-20-38-69(67)82(71)72-39-22-36-65-62-33-18-21-40-73(62)84-78(65)72;1-5-22-49(23-6-1)73(50-24-7-2-8-25-50)54-44-48(45-55(46-54)74(51-26-9-3-10-27-51)52-28-11-4-12-29-52)47-21-19-30-53(43-47)75-62-35-16-13-32-60(62)68-64(75)41-39-57-58-40-42-65-69(71(58)77-70(57)68)61-33-14-17-36-63(61)76(65)66-37-20-34-59-56-31-15-18-38-67(56)78-72(59)66;1-5-19-49(20-6-1)73(50-21-7-2-8-22-50)55-43-48(44-56(45-55)74(51-23-9-3-10-24-51)52-25-11-4-12-26-52)47-33-35-53(36-34-47)75-63-30-16-13-28-60(63)69-65(75)40-38-58-59-39-41-66-70(72(59)77-71(58)69)61-29-14-17-31-64(61)76(66)54-37-42-68-62(46-54)57-27-15-18-32-67(57)78-68/h1-50H;2*1-46H.
What are the key properties of 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 3121.86 g/mol, XLogP of 63.93, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-5-phenylphenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[3-(24-dibenzothiophen-4-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;5-[4-(24-dibenzothiophen-2-yl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 162103171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).