C183H112N10OS — CID 157370152
2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 157370152) has the molecular formula C183H112N10OS and a molecular weight of 2499.04 g/mol. Its IUPAC name is 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline.
| Compound Name | 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline |
|---|---|
| PubChem CID | 157370152 |
| Molecular Formula | C183H112N10OS |
| Molecular Weight | 2499.04 g/mol |
| Exact Mass | 2496.87 |
| IUPAC Name | 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole;2-[4-[9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzothiazole;2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,10-phenanthroline |
| SMILES | c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)nc3c2ccc2c(-c4ccccc4)cc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)nc23)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6ccc(-c7cccc(-c8c9ccccc9c(-c9cccc%10ccccc9%10)c9ccccc89)c7)nc6c5n4)cc3)nc3ccccc32)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7ccc(-c8ccc(-c9nc%10ccccc%10s9)cc8)nc7c6n5)cc4)c4ccccc34)ccc2c1 |
| InChI | InChI=1S/C67H41N3O.C61H38N4.C55H33N3S/c1-3-16-43(17-4-1)57-40-60(45-30-34-47(35-31-45)63-51-23-9-11-25-53(51)64(54-26-12-10-24-52(54)63)50-27-15-21-42-20-7-8-22-49(42)50)68-65-55(57)38-39-56-58(44-18-5-2-6-19-44)41-61(69-66(56)65)46-32-36-48(37-33-46)67-70-59-28-13-14-29-62(59)71-67;1-2-18-46(19-3-1)65-56-27-11-10-26-55(56)64-61(65)43-32-28-40(29-33-43)53-36-34-41-30-31-42-35-37-54(63-60(42)59(41)62-53)44-16-12-17-45(38-44)57-49-21-6-8-23-51(49)58(52-24-9-7-22-50(52)57)48-25-13-15-39-14-4-5-20-47(39)48;1-2-10-41-33-42(28-17-34(41)9-1)52-45-13-5-3-11-43(45)51(44-12-4-6-14-46(44)52)37-22-18-35(19-23-37)47-31-29-38-24-25-39-30-32-48(57-54(39)53(38)56-47)36-20-26-40(27-21-36)55-58-49-15-7-8-16-50(49)59-55/h1-41H;1-38H;1-33H |
| InChIKey | BJQYGPBQDLPNHV-UHFFFAOYSA-N |
| XLogP | 49.16 |
| TPSA | 134.08 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 195 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2499.04 |
| LogP ≤ 5 | 49.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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