C174H167B2Br8N5O4S3 — CID 160946211
4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-4,8-dinaphthalen-2-ylthieno[2,3-f][1]benzothiole (PubChem CID 160946211) has the molecular formula C174H167B2Br8N5O4S3 and a molecular weight of 3149.34 g/mol. Its IUPAC name is 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-4,8-dinaphthalen-2-ylthieno[2,3-f][1]benzothiole.
| Compound Name | 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-4,8-dinaphthalen-2-ylthieno[2,3-f][1]benzothiole |
|---|---|
| PubChem CID | 160946211 |
| Molecular Formula | C174H167B2Br8N5O4S3 |
| Molecular Weight | 3149.34 g/mol |
| Exact Mass | 3139.58 |
| IUPAC Name | 4,7-bis(4-bromocyclopenta-1,3-dien-1-yl)-2,1,3-benzothiadiazole;1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine;2-[6,6-bis(4-tert-butylphenyl)-2-(1,3,2-dioxaborolan-2-yl)-12,12-dioctylindeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane;N-(4-bromophenyl)-4-[(E)-2-(4-bromophenyl)ethenyl]-N-(4-tert-butylphenyl)aniline;2,6-dibromo-4,8-dinaphthalen-2-ylthieno[2,3-f][1]benzothiole |
| SMILES | BrC1=CC=C(c2ccc(C3=CC=C(Br)C3)c3nsnc23)C1.Brc1cc2c(-c3ccc4ccccc4c3)c3sc(Br)cc3c(-c3ccc4ccccc4c3)c2s1.CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(/C=C/c3ccc(Br)cc3)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2cc3c(cc21)-c1ccc(B2OCCO2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(CCCC)cc3)cc2)cc1 |
| InChI | InChI=1S/C60H76B2O4.C38H38Br2N2.C30H27Br2N.C30H16Br2S2.C16H10Br2N2S/c1-9-11-13-15-17-19-33-59(34-20-18-16-14-12-10-2)53-39-47(61-63-35-36-64-61)29-31-49(53)51-42-56-52(41-54(51)59)50-32-30-48(62-65-37-38-66-62)40-55(50)60(56,45-25-21-43(22-26-45)57(3,4)5)46-27-23-44(24-28-46)58(6,7)8;1-3-5-7-29-9-17-33(18-10-29)41(35-21-13-31(39)14-22-35)37-25-27-38(28-26-37)42(36-23-15-32(40)16-24-36)34-19-11-30(12-20-34)8-6-4-2;1-30(2,3)24-10-18-28(19-11-24)33(29-20-14-26(32)15-21-29)27-16-8-23(9-17-27)5-4-22-6-12-25(31)13-7-22;31-25-15-23-27(21-11-9-17-5-1-3-7-19(17)13-21)29-24(16-26(32)33-29)28(30(23)34-25)22-12-10-18-6-2-4-8-20(18)14-22;17-11-3-1-9(7-11)13-5-6-14(10-2-4-12(18)8-10)16-15(13)19-21-20-16/h21-32,39-42H,9-20,33-38H2,1-8H3;9-28H,3-8H2,1-2H3;4-21H,1-3H3;1-16H;1-6H,7-8H2/b;;5-4+;; |
| InChIKey | SVDLWQYXRIMTIP-JKZXWRGISA-N |
| XLogP | 53.99 |
| TPSA | 72.42 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 196 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3149.34 |
| LogP ≤ 5 | 53.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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