C232H130F9N37 — CID 157114963
9-[3-[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile;4-[9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-6-phenyl-1,3,5-triazine-2-carbonitrile (PubChem CID 157114963) has the molecular formula C232H130F9N37 and a molecular weight of 3606.83 g/mol. Its IUPAC name is 9-[3-[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile;4-[9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-6-phenyl-1,3,5-triazine-2-carbonitrile.
| Compound Name | 9-[3-[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile;4-[9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-6-phenyl-1,3,5-triazine-2-carbonitrile |
|---|---|
| PubChem CID | 157114963 |
| Molecular Formula | C232H130F9N37 |
| Molecular Weight | 3606.83 g/mol |
| Exact Mass | 3604.12 |
| IUPAC Name | 9-[3-[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile;4-[9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyano-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-6-phenyl-1,3,5-triazine-2-carbonitrile |
| SMILES | N#Cc1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(C#N)c1-n1c2ccccc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c([N+]#[C-])c1-n1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.[C-]#[N+]c1cccc(C(F)(F)F)c1-c1ccc(-n2c3ccccc3c3ccc(-c4nc(C#N)nc(-c5ccccc5)n4)cc32)c([N+]#[C-])c1-n1c2ccccc2c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21 |
| InChI | InChI=1S/C99H57F3N16.C69H39F3N10.C64H34F3N11/c1-103-78-45-27-44-77(99(100,101)102)84(78)76-54-55-79(117-80-56-68(95-109-87(60-28-11-3-12-29-60)105-88(110-95)61-30-13-4-14-31-61)46-50-72(80)73-51-47-69(57-81(73)117)96-111-89(62-32-15-5-16-33-62)106-90(112-96)63-34-17-6-18-35-63)85(104-2)86(76)118-82-58-70(97-113-91(64-36-19-7-20-37-64)107-92(114-97)65-38-21-8-22-39-65)48-52-74(82)75-53-49-71(59-83(75)118)98-115-93(66-40-23-9-24-41-66)108-94(116-98)67-42-25-10-26-43-67;70-69(71,72)55-29-17-26-48(40-73)61(55)51-34-37-60(81-56-30-15-13-27-49(56)52-38-46(32-35-58(52)81)67-77-63(42-18-5-1-6-19-42)75-64(78-67)43-20-7-2-8-21-43)54(41-74)62(51)82-57-31-16-14-28-50(57)53-39-47(33-36-59(53)82)68-79-65(44-22-9-3-10-23-44)76-66(80-68)45-24-11-4-12-25-45;1-69-49-26-16-25-48(64(65,66)67)56(49)47-33-34-52(77-50-27-14-12-23-43(50)45-31-29-41(35-53(45)77)62-72-55(37-68)71-59(73-62)38-17-6-3-7-18-38)57(70-2)58(47)78-51-28-15-13-24-44(51)46-32-30-42(36-54(46)78)63-75-60(39-19-8-4-9-20-39)74-61(76-63)40-21-10-5-11-22-40/h3-59H;1-39H;3-36H |
| InChIKey | AHHDKVFHXIZVBX-UHFFFAOYSA-N |
| XLogP | 57.34 |
| TPSA | 427.75 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 278 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3606.83 |
| LogP ≤ 5 | 57.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 33 |