C280H161F3N22O2 — CID 160797212
4-[4-[2,5-bis[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-4-[4-(4-isocyano-3-methylphenyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)benzonitrile;6-[3-[2,5-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-(3-cyano-5-isocyano-2-pyridinyl)phenyl]phenyl]phenyl]-5-isocyanopyridine-3-carbonitrile;4-[3-[4-[3-(3-cyano-4-isocyanophenyl)phenyl]-2,5-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 160797212) has the molecular formula C280H161F3N22O2 and a molecular weight of 3922.51 g/mol. Its IUPAC name is 4-[4-[2,5-bis[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-4-[4-(4-isocyano-3-methylphenyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)benzonitrile;6-[3-[2,5-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-(3-cyano-5-isocyano-2-pyridinyl)phenyl]phenyl]phenyl]-5-isocyanopyridine-3-carbonitrile;4-[3-[4-[3-(3-cyano-4-isocyanophenyl)phenyl]-2,5-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]benzene-1,2-dicarbonitrile.
| Compound Name | 4-[4-[2,5-bis[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-4-[4-(4-isocyano-3-methylphenyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)benzonitrile;6-[3-[2,5-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-(3-cyano-5-isocyano-2-pyridinyl)phenyl]phenyl]phenyl]-5-isocyanopyridine-3-carbonitrile;4-[3-[4-[3-(3-cyano-4-isocyanophenyl)phenyl]-2,5-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]benzene-1,2-dicarbonitrile |
|---|---|
| PubChem CID | 160797212 |
| Molecular Formula | C280H161F3N22O2 |
| Molecular Weight | 3922.51 g/mol |
| Exact Mass | 3919.31 |
| IUPAC Name | 4-[4-[2,5-bis[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-4-[4-(4-isocyano-3-methylphenyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)benzonitrile;6-[3-[2,5-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-(3-cyano-5-isocyano-2-pyridinyl)phenyl]phenyl]phenyl]-5-isocyanopyridine-3-carbonitrile;4-[3-[4-[3-(3-cyano-4-isocyanophenyl)phenyl]-2,5-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]benzene-1,2-dicarbonitrile |
| SMILES | [C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)cc4)c(-c4ccc(-c5ccc(C#N)c(C(F)(F)F)c5)cc4)cc3-c3ccc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc3)cc2)cc1C.[C-]#[N+]c1ccc(-c2cccc(-c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)c(-c4cccc(-c5ccc(C#N)c(C#N)c5)c4)cc3-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)c2)cc1C#N.[C-]#[N+]c1cnc(-c2cccc(-c3cc(-c4cccc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c4)c(-c4cccc(-c5ncc(C#N)cc5[N+]#[C-])c4)cc3-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c3)c2)c(C#N)c1 |
| InChI | InChI=1S/C106H62N8.C92H52N10.C82H47F3N4O2/c1-110-98-47-42-70(55-81(98)66-109)68-21-17-23-76(53-68)91-63-92(77-24-18-30-84(56-77)113-101-38-14-10-34-88(101)96-60-73(45-50-105(96)113)71-43-48-103-94(58-71)86-32-8-12-36-99(86)111(103)82-26-4-2-5-27-82)90(75-22-16-20-67(52-75)69-40-41-79(64-107)80(54-69)65-108)62-93(91)78-25-19-31-85(57-78)114-102-39-15-11-35-89(102)97-61-74(46-51-106(97)114)72-44-49-104-95(59-72)87-33-9-13-37-100(87)112(104)83-28-6-3-7-29-83;1-95-65-46-64(54-94)91(98-56-65)62-23-15-19-58(44-62)76-51-79(61-22-18-26-67(48-61)100-88-38-14-8-32-75(88)81-50-69(40-42-90(81)100)102-85-35-11-5-29-72(85)73-30-6-12-36-86(73)102)77(59-20-16-24-63(45-59)92-82(96-2)43-57(53-93)55-97-92)52-78(76)60-21-17-25-66(47-60)99-87-37-13-7-31-74(87)80-49-68(39-41-89(80)99)101-83-33-9-3-27-70(83)71-28-4-10-34-84(71)101;1-48-39-55(33-38-73(48)87-2)49-19-23-51(24-20-49)64-41-67(54-31-36-59(37-32-54)89-75-16-8-4-12-61(75)69-44-71-63-14-6-10-18-79(63)91-81(71)46-77(69)89)65(52-25-21-50(22-26-52)56-27-28-57(47-86)72(40-56)82(83,84)85)42-66(64)53-29-34-58(35-30-53)88-74-15-7-3-11-60(74)68-43-70-62-13-5-9-17-78(62)90-80(70)45-76(68)88/h2-63H;3-52,55-56H;3-46H,1H3 |
| InChIKey | SCPCKSXJYDNYBD-UHFFFAOYSA-N |
| XLogP | 74.72 |
| TPSA | 261.54 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 307 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3922.51 |
| LogP ≤ 5 | 74.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |