C234H142N14S4 — CID 163658231
11'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];11'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];12'-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-12'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 163658231) has the molecular formula C234H142N14S4 and a molecular weight of 3278.08 g/mol. Its IUPAC name is 11'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];11'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];12'-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-12'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].
| Compound Name | 11'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];11'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];12'-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-12'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] |
|---|---|
| PubChem CID | 163658231 |
| Molecular Formula | C234H142N14S4 |
| Molecular Weight | 3278.08 g/mol |
| Exact Mass | 3275.04 |
| IUPAC Name | 11'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];11'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];12'-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-phenyl-12'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] |
| SMILES | c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccc6c(-c7ccccc7)nc7ccccc7c6c4S5)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)Sc5c(ccc7c(-c8ccccc8)nc8ccccc8c57)C65c6ccccc6-c6ccccc65)nc4c3n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccc6c(-c7ccccc7)nc7ccccc7c6c4S5)cc3)n2)cc1.c1ccc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)cc3S4)c3ccccc3-c3ccccc32)cc1 |
| InChI | InChI=1S/C60H37N3S.2C59H36N4S.C56H33N3S/c1-4-16-39(17-5-1)53-37-54(63-59(62-53)42-20-8-3-9-21-42)40-30-28-38(29-31-40)43-32-35-55-51(36-43)60(48-25-13-10-22-44(48)45-23-11-14-26-49(45)60)50-34-33-47-56(58(50)64-55)46-24-12-15-27-52(46)61-57(47)41-18-6-2-7-19-41;1-4-16-38(17-5-1)54-46-33-34-49-55(53(46)45-24-12-15-27-51(45)60-54)64-52-35-32-42(36-50(52)59(49)47-25-13-10-22-43(47)44-23-11-14-26-48(44)59)37-28-30-41(31-29-37)58-62-56(39-18-6-2-7-19-39)61-57(63-58)40-20-8-3-9-21-40;1-2-14-39(15-3-1)57-45-29-31-49-58(56(45)44-18-6-9-21-50(44)63-57)64-55-36-40(28-30-48(55)59(49)46-19-7-4-16-42(46)43-17-5-8-20-47(43)59)37-24-26-38(27-25-37)41-34-53(51-22-10-12-32-60-51)62-54(35-41)52-23-11-13-33-61-52;1-3-13-34(14-4-1)47-31-26-36-23-24-37-27-32-48(58-54(37)53(36)57-47)38-25-29-45-50(33-38)60-55-46(56(45)43-20-10-7-17-39(43)40-18-8-11-21-44(40)56)30-28-42-51(55)41-19-9-12-22-49(41)59-52(42)35-15-5-2-6-16-35/h1-37H;2*1-36H;1-33H |
| InChIKey | ISBWTQBXPZMOEA-UHFFFAOYSA-N |
| XLogP | 59.13 |
| TPSA | 180.46 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 252 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3278.08 |
| LogP ≤ 5 | 59.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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