C227H153N5O4S4Si5 — CID 158772774
N-naphthalen-1-yl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-naphthalen-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-(4-phenylphenyl)-N-(4-triphenylsilylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine (PubChem CID 158772774) has the molecular formula C227H153N5O4S4Si5 and a molecular weight of 3283.45 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-naphthalen-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-(4-phenylphenyl)-N-(4-triphenylsilylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine.
| Compound Name | N-naphthalen-1-yl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-naphthalen-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-(4-phenylphenyl)-N-(4-triphenylsilylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine |
|---|---|
| PubChem CID | 158772774 |
| Molecular Formula | C227H153N5O4S4Si5 |
| Molecular Weight | 3283.45 g/mol |
| Exact Mass | 3279.97 |
| IUPAC Name | N-naphthalen-1-yl-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-naphthalen-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine;N-(4-phenylphenyl)-N-(4-triphenylsilylphenyl)spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-2'-amine |
| SMILES | c1ccc(-c2ccc(N(c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc4c(c3)[Si]3(c5ccccc5O4)c4ccccc4Sc4ccccc43)cc2)cc1.c1ccc(-c2ccc(N(c3ccc4c(c3)[Si]3(c5ccccc5O4)c4ccccc4Sc4ccccc43)c3cc4ccccc4c4ccccc34)cc2)cc1.c1ccc(-n2c3ccccc3c3c(-c4ccc(N(c5ccc6c(c5)[Si]5(c7ccccc7O6)c6ccccc6Sc6ccccc65)c5cccc6ccccc56)cc4)cccc32)cc1.c1ccc(C2(c3ccc(N(c4ccc5c(c4)[Si]4(c6ccccc6O5)c5ccccc5Sc5ccccc54)c4cccc5ccccc45)cc3)c3ccccc3-c3ccccc32)cc1 |
| InChI | InChI=1S/C60H43NOSSi2.C59H39NOSSi.C58H38N2OSSi.C50H33NOSSi/c1-5-19-44(20-6-1)45-33-35-46(36-34-45)61(47-37-40-52(41-38-47)64(49-21-7-2-8-22-49,50-23-9-3-10-24-50)51-25-11-4-12-26-51)48-39-42-54-60(43-48)65(57-30-16-13-27-53(57)62-54)58-31-17-14-28-55(58)63-56-29-15-18-32-59(56)65;1-2-19-41(20-3-1)59(48-24-8-6-22-46(48)47-23-7-9-25-49(47)59)42-33-35-43(36-34-42)60(50-26-16-18-40-17-4-5-21-45(40)50)44-37-38-52-58(39-44)63(55-30-13-10-27-51(55)61-52)56-31-14-11-28-53(56)62-54-29-12-15-32-57(54)63;1-2-18-41(19-3-1)60-48-23-7-6-21-46(48)58-45(22-15-25-49(58)60)40-32-34-42(35-33-40)59(47-24-14-17-39-16-4-5-20-44(39)47)43-36-37-51-57(38-43)63(54-29-11-8-26-50(54)61-51)55-30-12-9-27-52(55)62-53-28-10-13-31-56(53)63;1-2-14-34(15-3-1)35-26-28-37(29-27-35)51(42-32-36-16-4-5-17-39(36)40-18-6-7-19-41(40)42)38-30-31-44-50(33-38)54(47-23-11-8-20-43(47)52-44)48-24-12-9-21-45(48)53-46-22-10-13-25-49(46)54/h1-43H;1-39H;1-38H;1-33H |
| InChIKey | IQBUMJWATQXIKF-UHFFFAOYSA-N |
| XLogP | 46.87 |
| TPSA | 54.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 245 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3283.45 |
| LogP ≤ 5 | 46.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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