C184H236B4Br2N10O8S9 — CID 158644550
4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 158644550) has the molecular formula C184H236B4Br2N10O8S9 and a molecular weight of 3207.63 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
| Compound Name | 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole |
|---|---|
| PubChem CID | 158644550 |
| Molecular Formula | C184H236B4Br2N10O8S9 |
| Molecular Weight | 3207.63 g/mol |
| Exact Mass | 3203.46 |
| IUPAC Name | 4,7-bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole;9-heptadecan-9-yl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-heptadecan-9-yl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole |
| SMILES | Brc1ccc(-c2ccc(-c3ccc(Br)s3)c3nsnc23)s1.CCCCCCCCC(CCCCCCCC)n1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCCCCCCCC(CCCCCCCC)n1c2ccc(C)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccc(-c%10ccc(-c%11ccc(C)s%11)c%11nsnc%10%11)s9)cc8n(C(CCCCCCCC)CCCCCCCC)c7c6)s5)c5nsnc45)s3)ccc21 |
| InChI | InChI=1S/C88H100N6S6.2C41H65B2NO4.C14H6Br2N2S3/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-74-46-35-59(5)55-72(74)73-56-61(39-47-75(73)93)78-49-52-82(96-78)70-44-45-71(88-87(70)91-100-92-88)84-54-51-80(98-84)63-38-41-67-66-40-37-62(79-50-53-83(97-79)69-43-42-68(81-48-36-60(6)95-81)85-86(69)90-99-89-85)57-76(66)94(77(67)58-63)65(33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-27-25-31(42-45-38(3,4)39(5,6)46-42)29-34(36)35-30-32(26-28-37(35)44)43-47-40(7,8)41(9,10)48-43;1-11-13-15-17-19-21-23-33(24-22-20-18-16-14-12-2)44-36-29-31(42-45-38(3,4)39(5,6)46-42)25-27-34(36)35-28-26-32(30-37(35)44)43-47-40(7,8)41(9,10)48-43;15-11-5-3-9(19-11)7-1-2-8(10-4-6-12(16)20-10)14-13(7)17-21-18-14/h35-58,64-65H,7-34H2,1-6H3;2*25-30,33H,11-24H2,1-10H3;1-6H |
| InChIKey | IAUNEGJEZHAHKC-UHFFFAOYSA-N |
| XLogP | 58.07 |
| TPSA | 170.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 217 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3207.63 |
| LogP ≤ 5 | 58.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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