C247H177N11S4 — CID 159113623
9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 159113623) has the molecular formula C247H177N11S4 and a molecular weight of 3428.48 g/mol. Its IUPAC name is 9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole.
| Compound Name | 9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole |
|---|---|
| PubChem CID | 159113623 |
| Molecular Formula | C247H177N11S4 |
| Molecular Weight | 3428.48 g/mol |
| Exact Mass | 3425.31 |
| IUPAC Name | 9-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-tert-butyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;3-(1-deuteriocyclopentyl)-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole;8-methyl-7-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]benzimidazolo[2,1-b][1,3]benzothiazole |
| SMILES | CC(C)(C)c1ccc2c(sc3nc4ccc(-n5c6ccccc6n6c7ccccc7nc56)cc4n32)c1-c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.CC(C)(C)c1ccc2c(sc3nc4ccccc4n32)c1-c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.Cc1ccc2c(nc3sc4ccccc4n32)c1-c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.[2H]C1(c2ccc3c(sc4nc5ccccc5n43)c2-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cc2)CCCC1 |
| InChI | InChI=1S/C72H51N5S.C60H44N2S.C59H44N2S.C56H38N2S/c1-72(2,3)54-42-44-60-69(78-71-74-56-43-41-53(45-61(56)77(60)71)75-58-35-21-22-36-59(58)76-57-34-20-19-33-55(57)73-70(75)76)62(54)51-37-39-52(40-38-51)68-66(49-29-15-7-16-30-49)64(47-25-11-5-12-26-47)63(46-23-9-4-10-24-46)65(48-27-13-6-14-28-48)67(68)50-31-17-8-18-32-50;1-6-22-41(23-7-1)53-54(42-24-8-2-9-25-42)56(44-28-12-4-13-29-44)58(57(45-30-14-5-15-31-45)55(53)43-26-10-3-11-27-43)47-36-34-46(35-37-47)52-48(40-20-16-17-21-40)38-39-51-59(52)63-60-61-49-32-18-19-33-50(49)62(51)60;1-59(2,3)46-37-38-49-57(62-58-60-47-31-19-20-32-48(47)61(49)58)50(46)44-33-35-45(36-34-44)56-54(42-27-15-7-16-28-42)52(40-23-11-5-12-24-40)51(39-21-9-4-10-22-39)53(41-25-13-6-14-26-41)55(56)43-29-17-8-18-30-43;1-37-31-36-46-55(57-56-58(46)45-29-17-18-30-47(45)59-56)48(37)43-32-34-44(35-33-43)54-52(41-25-13-5-14-26-41)50(39-21-9-3-10-22-39)49(38-19-7-2-8-20-38)51(40-23-11-4-12-24-40)53(54)42-27-15-6-16-28-42/h4-45H,1-3H3;1-15,18-19,22-40H,16-17,20-21H2;4-38H,1-3H3;2-36H,1H3/i;40D;; |
| InChIKey | KEUNUNMPUCNHQD-JXMPNTQWSA-N |
| XLogP | 68.79 |
| TPSA | 91.43 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 262 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3428.48 |
| LogP ≤ 5 | 68.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |