C169H100N14O3S3 — CID 157268375
2-phenyl-4-(8-phenyldibenzothiophen-4-yl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine;10-phenyl-9-[6-[4-phenyl-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[h]quinazoline;4-phenyl-5-[6-[4-phenyl-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]pyrimido[5,4-b]indole (PubChem CID 157268375) has the molecular formula C169H100N14O3S3 and a molecular weight of 2470.95 g/mol. Its IUPAC name is 2-phenyl-4-(8-phenyldibenzothiophen-4-yl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine;10-phenyl-9-[6-[4-phenyl-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[h]quinazoline;4-phenyl-5-[6-[4-phenyl-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]pyrimido[5,4-b]indole.
| Compound Name | 2-phenyl-4-(8-phenyldibenzothiophen-4-yl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine;10-phenyl-9-[6-[4-phenyl-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[h]quinazoline;4-phenyl-5-[6-[4-phenyl-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]pyrimido[5,4-b]indole |
|---|---|
| PubChem CID | 157268375 |
| Molecular Formula | C169H100N14O3S3 |
| Molecular Weight | 2470.95 g/mol |
| Exact Mass | 2468.73 |
| IUPAC Name | 2-phenyl-4-(8-phenyldibenzothiophen-4-yl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine;10-phenyl-9-[6-[4-phenyl-6-(8-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[h]quinazoline;4-phenyl-5-[6-[4-phenyl-6-[6-(3-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]pyrimido[5,4-b]indole |
| SMILES | c1ccc(-c2ccc3sc4c(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6c(-c8ccc9ccc%10cncnc%10c9c8-c8ccccc8)cccc67)n5)cccc4c3c2)cc1.c1ccc(-c2ccc3sc4c(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6c(-c8ccccc8-c8ccccc8)cccc67)n5)cccc4c3c2)cc1.c1ccc(-c2cccc(-c3cccc4c3sc3c(-c5nc(-c6ccccc6)nc(-c6cccc7c6oc6ccc(-n8c9ccccc9c9ncnc(-c%10ccccc%10)c98)cc67)n5)cccc34)c2)cc1 |
| InChI | InChI=1S/C61H36N6OS.C57H33N5OS.C51H31N3OS/c1-4-16-37(17-5-1)40-22-12-23-41(34-40)43-25-13-27-45-46-28-15-30-49(58(46)69-57(43)45)61-65-59(39-20-8-3-9-21-39)64-60(66-61)48-29-14-26-44-50-35-42(32-33-52(50)68-56(44)48)67-51-31-11-10-24-47(51)54-55(67)53(62-36-63-54)38-18-6-2-7-19-38;1-4-13-34(14-5-1)38-28-30-48-47(31-38)44-22-12-24-46(54(44)64-48)57-61-55(37-17-8-3-9-18-37)60-56(62-57)45-23-11-21-43-42-20-10-19-41(52(42)63-53(43)45)40-29-27-36-25-26-39-32-58-33-59-51(39)50(36)49(40)35-15-6-2-7-16-35;1-4-15-32(16-5-1)35-29-30-45-44(31-35)41-26-14-28-43(48(41)56-45)51-53-49(34-19-8-3-9-20-34)52-50(54-51)42-27-13-25-40-39-24-12-23-38(46(39)55-47(40)42)37-22-11-10-21-36(37)33-17-6-2-7-18-33/h1-36H;1-33H;1-31H |
| InChIKey | AYGGDYZPHUSOLB-UHFFFAOYSA-N |
| XLogP | 45.41 |
| TPSA | 211.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 189 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2470.95 |
| LogP ≤ 5 | 45.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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