C212H130F9N17 — CID 162139893
3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;9-[2-[4-isocyano-2-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]-6-methyl-N,N-diphenylcarbazol-3-amine (PubChem CID 162139893) has the molecular formula C212H130F9N17 and a molecular weight of 3086.47 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;9-[2-[4-isocyano-2-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]-6-methyl-N,N-diphenylcarbazol-3-amine.
| Compound Name | 3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;9-[2-[4-isocyano-2-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]-6-methyl-N,N-diphenylcarbazol-3-amine |
|---|---|
| PubChem CID | 162139893 |
| Molecular Formula | C212H130F9N17 |
| Molecular Weight | 3086.47 g/mol |
| Exact Mass | 3084.06 |
| IUPAC Name | 3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazole;9-[2-[4-isocyano-2-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]-4-(trifluoromethyl)phenyl]-6-methyl-N,N-diphenylcarbazol-3-amine |
| SMILES | [C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1.[C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccc(C)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(-n2c3ccc(C)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c1.[C-]#[N+]c1ccc(-c2cc(C(F)(F)F)ccc2-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c1 |
| InChI | InChI=1S/C86H50F3N7.C64H44F3N5.C62H36F3N5/c1-90-53-35-40-66(85(47-53)96-83-44-38-56(93-76-30-14-6-22-62(76)63-23-7-15-31-77(63)93)50-70(83)71-51-57(39-45-84(71)96)94-78-32-16-8-24-64(78)65-25-9-17-33-79(65)94)67-46-52(86(87,88)89)34-41-80(67)95-81-42-36-54(91-72-26-10-2-18-58(72)59-19-3-11-27-73(59)91)48-68(81)69-49-55(37-43-82(69)95)92-74-28-12-4-20-60(74)61-21-5-13-29-75(61)92;1-42-24-31-58-53(36-42)56-40-50(69(46-16-8-4-9-17-46)47-18-10-5-11-19-47)28-34-61(56)71(58)60-33-26-44(64(65,66)67)38-55(60)52-30-27-45(68-3)39-63(52)72-59-32-25-43(2)37-54(59)57-41-51(29-35-62(57)72)70(48-20-12-6-13-21-48)49-22-14-7-15-23-49;1-66-39-27-30-48(61(35-39)70-57-25-13-7-19-47(57)51-37-41(29-33-60(51)70)68-54-22-10-4-16-44(54)45-17-5-11-23-55(45)68)49-34-38(62(63,64)65)26-31-58(49)69-56-24-12-6-18-46(56)50-36-40(28-32-59(50)69)67-52-20-8-2-14-42(52)43-15-3-9-21-53(43)67/h2-51H;4-41H,1-2H3;2-37H |
| InChIKey | ZJUCNFQRMDSQNF-UHFFFAOYSA-N |
| XLogP | 59.49 |
| TPSA | 78.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 238 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3086.47 |
| LogP ≤ 5 | 59.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|