C242H176N20O4S2 — CID 157063066
2-[6-(1,3-benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine (PubChem CID 157063066) has the molecular formula C242H176N20O4S2 and a molecular weight of 3492.34 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine.
| Compound Name | 2-[6-(1,3-benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine |
|---|---|
| PubChem CID | 157063066 |
| Molecular Formula | C242H176N20O4S2 |
| Molecular Weight | 3492.34 g/mol |
| Exact Mass | 3489.36 |
| IUPAC Name | 2-[6-(1,3-benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine |
| SMILES | CC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4n3-c3ccccc3)c3ccc4c(N5c6ccccc6C(C)(C)c6ccccc65)cc(-c5nc6ccccc6n5-c5ccccc5)cc4c3c2)c2ccccc21.CC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4o3)c3ccc4c(N5c6ccccc6C(C)(C)c6ccccc65)cc(-c5nc6ccccc6o5)cc4c3c2)c2ccccc21.CC1(C)c2ccccc2N(c2cc(-c3nc4ccccc4s3)c3ccc4c(N5c6ccccc6C(C)(C)c6ccccc65)cc(-c5nc6ccccc6s5)cc4c3c2)c2ccccc21.CC1(C)c2ccccc2N(c2cc(-c3nc4cccnc4o3)c3ccc4c(N5c6ccccc6C(C)(C)c6ccccc65)cc(-c5nc6cccnc6o5)cc4c3c2)c2ccccc21 |
| InChI | InChI=1S/C70H52N6.C58H42N4O2.C58H42N4S2.C56H40N6O2/c1-69(2)54-27-11-17-33-60(54)73(61-34-18-12-28-55(61)69)48-43-52-49(53(44-48)68-72-59-32-16-22-38-65(59)75(68)47-25-9-6-10-26-47)39-40-50-51(52)41-45(67-71-58-31-15-21-37-64(58)74(67)46-23-7-5-8-24-46)42-66(50)76-62-35-19-13-29-56(62)70(3,4)57-30-14-20-36-63(57)76;2*1-57(2)42-17-5-11-23-48(42)61(49-24-12-6-18-43(49)57)36-33-40-37(41(34-36)56-60-47-22-10-16-28-54(47)64-56)29-30-38-39(40)31-35(55-59-46-21-9-15-27-53(46)63-55)32-52(38)62-50-25-13-7-19-44(50)58(3,4)45-20-8-14-26-51(45)62;1-55(2)40-15-5-9-21-46(40)61(47-22-10-6-16-41(47)55)34-31-38-35(39(32-34)52-60-45-20-14-28-58-54(45)64-52)25-26-36-37(38)29-33(51-59-44-19-13-27-57-53(44)63-51)30-50(36)62-48-23-11-7-17-42(48)56(3,4)43-18-8-12-24-49(43)62/h5-44H,1-4H3;2*5-34H,1-4H3;5-32H,1-4H3 |
| InChIKey | ABNXLBNETUHXKP-UHFFFAOYSA-N |
| XLogP | 65.43 |
| TPSA | 217.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 268 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3492.34 |
| LogP ≤ 5 | 65.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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