C408H262N28S3 — CID 164968294
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;4-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164968294) has the molecular formula C408H262N28S3 and a molecular weight of 5652.98 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;4-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
| Compound Name | 3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;4-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene |
|---|---|
| PubChem CID | 164968294 |
| Molecular Formula | C408H262N28S3 |
| Molecular Weight | 5652.98 g/mol |
| Exact Mass | 5648.05 |
| IUPAC Name | 3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;4-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene |
| SMILES | c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccccc5)cc4)c3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccccc5)cc4)c3-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)cccc43)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccccc5)cc4)c3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccccc5)cc4)c3-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccccc5)cc4)c3-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccccc5)cc4)c3-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc2)cc1 |
| InChI | InChI=1S/C81H52N6.2C69H45N5.3C63H40N4S/c1-5-21-53(22-6-1)55-37-41-57(42-38-55)68-49-61(81-83-79(59-25-9-3-10-26-59)82-80(84-81)60-27-11-4-12-28-60)50-69(58-43-39-56(40-44-58)54-23-7-2-8-24-54)78(68)87-76-47-45-62(85-72-33-17-13-29-64(72)65-30-14-18-34-73(65)85)51-70(76)71-52-63(46-48-77(71)87)86-74-35-19-15-31-66(74)67-32-16-20-36-75(67)86;1-5-20-46(21-6-1)48-36-40-50(41-37-48)58-44-54(69-71-67(52-24-9-3-10-25-52)70-68(72-69)53-26-11-4-12-27-53)45-59(51-42-38-49(39-43-51)47-22-7-2-8-23-47)66(58)74-62-33-18-15-30-57(62)65-63(34-19-35-64(65)74)73-60-31-16-13-28-55(60)56-29-14-17-32-61(56)73;1-5-19-46(20-6-1)48-33-37-50(38-34-48)59-43-54(69-71-67(52-23-9-3-10-24-52)70-68(72-69)53-25-11-4-12-26-53)44-60(51-39-35-49(36-40-51)47-21-7-2-8-22-47)66(59)74-64-32-18-15-29-58(64)61-45-55(41-42-65(61)74)73-62-30-16-13-27-56(62)57-28-14-17-31-63(57)73;1-5-17-41(18-6-1)43-29-33-45(34-30-43)52-37-49(63-65-61(47-21-9-3-10-22-47)64-62(66-63)48-23-11-4-12-24-48)38-53(46-35-31-44(32-36-46)42-19-7-2-8-20-42)60(52)67-56-27-15-13-25-50(56)54-39-55-51-26-14-16-28-58(51)68-59(55)40-57(54)67;1-5-17-41(18-6-1)43-29-33-45(34-30-43)52-39-49(63-65-61(47-21-9-3-10-22-47)64-62(66-63)48-23-11-4-12-24-48)40-53(46-35-31-44(32-36-46)42-19-7-2-8-20-42)60(52)67-54-27-15-13-25-50(54)58-55(67)37-38-57-59(58)51-26-14-16-28-56(51)68-57;1-5-17-41(18-6-1)43-29-33-45(34-30-43)54-39-49(63-65-61(47-21-9-3-10-22-47)64-62(66-63)48-23-11-4-12-24-48)40-55(46-35-31-44(32-36-46)42-19-7-2-8-20-42)58(54)67-56-27-15-13-25-50(56)52-37-38-53-51-26-14-16-28-57(51)68-60(53)59(52)67/h1-52H;2*1-45H;3*1-40H |
| InChIKey | CTSXOTLRGMEXKQ-UHFFFAOYSA-N |
| XLogP | 107.32 |
| TPSA | 281.32 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 439 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5652.98 |
| LogP ≤ 5 | 107.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |