C236H144N22 — CID 159742587
3-[4-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]benzonitrile;3-[4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;3-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 159742587) has the molecular formula C236H144N22 and a molecular weight of 3287.90 g/mol. Its IUPAC name is 3-[4-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]benzonitrile;3-[4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;3-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]benzonitrile.
| Compound Name | 3-[4-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]benzonitrile;3-[4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;3-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]benzonitrile |
|---|---|
| PubChem CID | 159742587 |
| Molecular Formula | C236H144N22 |
| Molecular Weight | 3287.90 g/mol |
| Exact Mass | 3285.19 |
| IUPAC Name | 3-[4-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]benzonitrile;3-[4-[4,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;3-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]benzonitrile |
| SMILES | N#Cc1cccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cc2)c1.N#Cc1cccc(-c2ccc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cc2)c1.N#Cc1cccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cc2)c1 |
| InChI | InChI=1S/C83H51N7.C77H47N7.C76H46N8/c84-52-53-16-15-17-57(46-53)54-30-32-55(33-31-54)73-51-74(86-83(85-73)90-78-29-14-10-25-68(78)72-50-61(39-45-82(72)90)60-37-43-80-70(48-60)66-23-8-12-27-76(66)88(80)63-20-5-2-6-21-63)56-34-40-64(41-35-56)89-77-28-13-9-24-67(77)71-49-59(38-44-81(71)89)58-36-42-79-69(47-58)65-22-7-11-26-75(65)87(79)62-18-3-1-4-19-62;78-48-49-16-15-17-52(42-49)50-30-32-51(33-31-50)67-47-76(83-70-28-13-9-24-61(70)65-45-55(36-40-74(65)83)53-34-38-72-63(43-53)59-22-7-11-26-68(59)81(72)57-18-3-1-4-19-57)80-77(79-67)84-71-29-14-10-25-62(71)66-46-56(37-41-75(66)84)54-35-39-73-64(44-54)60-23-8-12-27-69(60)82(73)58-20-5-2-6-21-58;77-47-48-16-15-17-51(42-48)49-30-32-50(33-31-49)74-78-75(83-68-28-13-9-24-60(68)64-45-54(36-40-72(64)83)52-34-38-70-62(43-52)58-22-7-11-26-66(58)81(70)56-18-3-1-4-19-56)80-76(79-74)84-69-29-14-10-25-61(69)65-46-55(37-41-73(65)84)53-35-39-71-63(44-53)59-23-8-12-27-67(59)82(71)57-20-5-2-6-21-57/h1-51H;1-47H;1-46H |
| InChIKey | NCQLFTLPBIGXIS-UHFFFAOYSA-N |
| XLogP | 59.28 |
| TPSA | 220.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 258 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3287.90 |
| LogP ≤ 5 | 59.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |