C179H113N33O2S2 — CID 161445516
10-[3-(2,6-dipyridin-2-ylpyrimidin-4-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenothiazine;10-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenoxazin-10-ylphenyl]phenyl]phenoxazine;5-phenyl-10-[4-[4-(10-phenylphenazin-5-yl)-2-(1,3,5-triazin-2-yl)phenyl]-3-(1,3,5-triazin-2-yl)phenyl]phenazine (PubChem CID 161445516) has the molecular formula C179H113N33O2S2 and a molecular weight of 2822.24 g/mol. Its IUPAC name is 10-[3-(2,6-dipyridin-2-ylpyrimidin-4-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenothiazine;10-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenoxazin-10-ylphenyl]phenyl]phenoxazine;5-phenyl-10-[4-[4-(10-phenylphenazin-5-yl)-2-(1,3,5-triazin-2-yl)phenyl]-3-(1,3,5-triazin-2-yl)phenyl]phenazine.
| Compound Name | 10-[3-(2,6-dipyridin-2-ylpyrimidin-4-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenothiazine;10-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenoxazin-10-ylphenyl]phenyl]phenoxazine;5-phenyl-10-[4-[4-(10-phenylphenazin-5-yl)-2-(1,3,5-triazin-2-yl)phenyl]-3-(1,3,5-triazin-2-yl)phenyl]phenazine |
|---|---|
| PubChem CID | 161445516 |
| Molecular Formula | C179H113N33O2S2 |
| Molecular Weight | 2822.24 g/mol |
| Exact Mass | 2819.92 |
| IUPAC Name | 10-[3-(2,6-dipyridin-2-ylpyrimidin-4-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenothiazine;10-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-[2-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenoxazin-10-ylphenyl]phenyl]phenoxazine;5-phenyl-10-[4-[4-(10-phenylphenazin-5-yl)-2-(1,3,5-triazin-2-yl)phenyl]-3-(1,3,5-triazin-2-yl)phenyl]phenazine |
| SMILES | c1ccc(-c2cc(-c3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3ccc(N4c5ccccc5Sc5ccccc54)cc3-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)nc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccn3)nc(-c3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3ccc(N4c5ccccc5Oc5ccccc54)cc3-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)n2)nc1.c1ccc(N2c3ccccc3N(c3ccc(-c4ccc(N5c6ccccc6N(c6ccccc6)c6ccccc65)cc4-c4ncncn4)c(-c4ncncn4)c3)c3ccccc32)cc1 |
| InChI | InChI=1S/C63H39N11S2.C62H38N12O2.C54H36N10/c1-5-25-56-52(21-1)73(53-22-2-6-26-57(53)75-56)40-29-31-42(44(37-40)50-39-51(46-17-9-13-33-64-46)69-61(68-50)47-18-10-14-34-65-47)43-32-30-41(74-54-23-3-7-27-58(54)76-59-28-8-4-24-55(59)74)38-45(43)60-70-62(48-19-11-15-35-66-48)72-63(71-60)49-20-12-16-36-67-49;1-5-25-53-49(21-1)73(50-22-2-6-26-54(50)75-53)39-29-31-41(43(37-39)57-67-59(45-17-9-13-33-63-45)71-60(68-57)46-18-10-14-34-64-46)42-32-30-40(74-51-23-3-7-27-55(51)76-56-28-8-4-24-52(56)74)38-44(42)58-69-61(47-19-11-15-35-65-47)72-62(70-58)48-20-12-16-36-66-48;1-3-15-37(16-4-1)61-45-19-7-11-23-49(45)63(50-24-12-8-20-46(50)61)39-27-29-41(43(31-39)53-57-33-55-34-58-53)42-30-28-40(32-44(42)54-59-35-56-36-60-54)64-51-25-13-9-21-47(51)62(38-17-5-2-6-18-38)48-22-10-14-26-52(48)64/h1-39H;1-38H;1-36H |
| InChIKey | VZVMIWSBNBDORU-UHFFFAOYSA-N |
| XLogP | 43.80 |
| TPSA | 366.63 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 216 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2822.24 |
| LogP ≤ 5 | 43.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 37 |