C233H138N10S5 — CID 163478526
6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 163478526) has the molecular formula C233H138N10S5 and a molecular weight of 3238.07 g/mol. Its IUPAC name is 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile.
| Compound Name | 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile |
|---|---|
| PubChem CID | 163478526 |
| Molecular Formula | C233H138N10S5 |
| Molecular Weight | 3238.07 g/mol |
| Exact Mass | 3234.97 |
| IUPAC Name | 6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];6'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine];9-[4-(4-spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]-6'-ylphenyl)phenyl]carbazole-3-carbonitrile |
| SMILES | N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4S5)c4ccccc4-c4ccccc43)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6S7)c6ccccc6-c6ccccc65)cc4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5S6)c5ccccc5-c5ccccc54)cc3)c3sc4ccccc4c3n2)cc1.c1ccc(-c2nc3ccc(-c4ccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6S7)c6ccccc6-c6ccccc65)cc4)cc3nc2-c2ccccc2)cc1 |
| InChI | InChI=1S/C64H39NS.C58H35N3S.C57H33N3S.C54H31N3S2/c1-2-16-40(17-3-1)41-30-32-42(33-31-41)59-47-20-4-6-22-49(47)60(50-23-7-5-21-48(50)59)43-34-36-44(37-35-43)62-52-38-39-56-63(61(52)51-24-10-14-28-57(51)65-62)66-58-29-15-13-27-55(58)64(56)53-25-11-8-18-45(53)46-19-9-12-26-54(46)64;1-3-15-37(16-4-1)55-56(38-17-5-2-6-18-38)61-51-35-40(31-34-50(51)60-55)36-27-29-39(30-28-36)54-44-32-33-48-57(53(44)43-21-9-13-25-49(43)59-54)62-52-26-14-12-24-47(52)58(48)45-22-10-7-19-41(45)42-20-8-11-23-46(42)58;58-34-35-21-32-52-45(33-35)42-13-4-9-19-51(42)60(52)39-28-26-37(27-29-39)36-22-24-38(25-23-36)55-44-30-31-49-56(54(44)43-14-3-8-18-50(43)59-55)61-53-20-10-7-17-48(53)57(49)46-15-5-1-11-40(46)41-12-2-6-16-47(41)57;1-2-14-34(15-3-1)53-56-49(52-50(57-53)38-19-7-12-24-45(38)58-52)33-28-26-32(27-29-33)48-39-30-31-43-51(47(39)37-18-6-11-23-44(37)55-48)59-46-25-13-10-22-42(46)54(43)40-20-8-4-16-35(40)36-17-5-9-21-41(36)54/h1-39H;1-35H;1-33H;1-31H |
| InChIKey | CCOIYRAYJXMHLQ-UHFFFAOYSA-N |
| XLogP | 60.91 |
| TPSA | 131.84 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 248 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3238.07 |
| LogP ≤ 5 | 60.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|