C187H121N5OS2Si — CID 158542633
3-(6-dibenzothiophen-4-yldibenzofuran-2-yl)-9-(12,12-dimethylanthra[1,2-b][1]benzosilol-2-yl)carbazole;9-(8,8-dimethylindeno[1,2-a]anthracen-3-yl)-3-(8-naphthalen-1-yl-6-naphthalen-2-yldibenzothiophen-2-yl)carbazole;17-[3-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)carbazol-9-yl]-10-naphthalen-1-yl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 158542633) has the molecular formula C187H121N5OS2Si and a molecular weight of 2546.28 g/mol. Its IUPAC name is 3-(6-dibenzothiophen-4-yldibenzofuran-2-yl)-9-(12,12-dimethylanthra[1,2-b][1]benzosilol-2-yl)carbazole;9-(8,8-dimethylindeno[1,2-a]anthracen-3-yl)-3-(8-naphthalen-1-yl-6-naphthalen-2-yldibenzothiophen-2-yl)carbazole;17-[3-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)carbazol-9-yl]-10-naphthalen-1-yl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
| Compound Name | 3-(6-dibenzothiophen-4-yldibenzofuran-2-yl)-9-(12,12-dimethylanthra[1,2-b][1]benzosilol-2-yl)carbazole;9-(8,8-dimethylindeno[1,2-a]anthracen-3-yl)-3-(8-naphthalen-1-yl-6-naphthalen-2-yldibenzothiophen-2-yl)carbazole;17-[3-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)carbazol-9-yl]-10-naphthalen-1-yl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene |
|---|---|
| PubChem CID | 158542633 |
| Molecular Formula | C187H121N5OS2Si |
| Molecular Weight | 2546.28 g/mol |
| Exact Mass | 2543.88 |
| IUPAC Name | 3-(6-dibenzothiophen-4-yldibenzofuran-2-yl)-9-(12,12-dimethylanthra[1,2-b][1]benzosilol-2-yl)carbazole;9-(8,8-dimethylindeno[1,2-a]anthracen-3-yl)-3-(8-naphthalen-1-yl-6-naphthalen-2-yldibenzothiophen-2-yl)carbazole;17-[3-(9,9-dimethyl-7-pyridin-2-ylfluoren-2-yl)carbazol-9-yl]-10-naphthalen-1-yl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene |
| SMILES | CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4cc5cc6c7ccccc7n(-c7cccc8ccccc78)c6cc5cc4c3)ccc2-c2ccc(-c3ccccn3)cc21.CC1(C)c2ccccc2-c2c1ccc1cc3cc(-n4c5ccccc5c5cc(-c6ccc7sc8c(-c9ccc%10ccccc%10c9)cc(-c9cccc%10ccccc9%10)cc8c7c6)ccc54)ccc3cc21.C[Si]1(C)c2ccccc2-c2ccc3cc4ccc(-n5c6ccccc6c6cc(-c7ccc8oc9c(-c%10cccc%11c%10sc%10ccccc%10%11)cccc9c8c7)ccc65)cc4cc3c21 |
| InChI | InChI=1S/C67H43NS.C62H41N3.C58H37NOSSi/c1-67(2)60-20-9-7-18-54(60)65-55-35-45-24-28-50(34-48(45)33-46(55)25-29-61(65)67)68-62-21-10-8-17-53(62)57-36-43(26-30-63(57)68)44-27-31-64-58(37-44)59-39-49(52-19-11-15-41-13-5-6-16-51(41)52)38-56(66(59)69-64)47-23-22-40-12-3-4-14-42(40)32-47;1-62(2)54-35-41(22-26-48(54)49-27-23-42(36-55(49)62)56-17-9-10-29-63-56)40-24-28-60-52(33-40)50-15-5-7-18-58(50)64(60)46-25-21-39-30-44-34-53-51-16-6-8-19-59(51)65(61(53)37-45(44)31-43(39)32-46)57-20-11-13-38-12-3-4-14-47(38)57;1-62(2)55-20-8-5-13-42(55)47-26-22-37-29-34-21-25-39(30-38(34)33-48(37)58(47)62)59-51-18-6-3-11-40(51)49-31-35(23-27-52(49)59)36-24-28-53-50(32-36)44-15-9-14-43(56(44)60-53)46-17-10-16-45-41-12-4-7-19-54(41)61-57(45)46/h3-39H,1-2H3;3-37H,1-2H3;3-33H,1-2H3 |
| InChIKey | HOSFWYVMIFBPMJ-UHFFFAOYSA-N |
| XLogP | 50.94 |
| TPSA | 45.75 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 196 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2546.28 |
| LogP ≤ 5 | 50.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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