C185H99N17O3S3 — CID 158260118
9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile (PubChem CID 158260118) has the molecular formula C185H99N17O3S3 and a molecular weight of 2704.14 g/mol. Its IUPAC name is 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile.
| Compound Name | 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile |
|---|---|
| PubChem CID | 158260118 |
| Molecular Formula | C185H99N17O3S3 |
| Molecular Weight | 2704.14 g/mol |
| Exact Mass | 2701.73 |
| IUPAC Name | 9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile |
| SMILES | CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5oc6ccc(-n7c8ccc(C#N)cc8c8cc(C#N)ccc87)cc6c5c4)c3cc21.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc3c2c1.N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cc3c2c1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc3c2c1 |
| InChI | InChI=1S/C50H27N5O.C47H28N4O.C44H22N4OS.C44H22N4S2/c51-28-30-14-18-45-37(22-30)38-23-31(29-52)15-19-46(38)54(45)33-16-20-49-41(24-33)42-25-34(17-21-50(42)56-49)55-44-13-7-5-11-36(44)40-26-39-35-10-4-6-12-43(35)53(47(39)27-48(40)55)32-8-2-1-3-9-32;1-47(2)39-9-5-3-7-31(39)33-23-36-32-8-4-6-10-41(32)51(44(36)24-40(33)47)30-14-18-46-38(22-30)37-21-29(13-17-45(37)52-46)50-42-15-11-27(25-48)19-34(42)35-20-28(26-49)12-16-43(35)50;1-46-26-11-16-38-33(21-26)32-20-25(24-45)10-15-37(32)47(38)27-12-18-41-34(22-27)35-23-28(13-19-42(35)50-41)48-36-8-4-2-7-31(36)43-39(48)17-14-30-29-6-3-5-9-40(29)49-44(30)43;45-23-25-9-14-37-32(19-25)33-20-26(24-46)10-15-38(33)47(37)27-11-17-41-34(21-27)35-22-28(12-18-42(35)49-41)48-36-7-3-1-6-31(36)43-39(48)16-13-30-29-5-2-4-8-40(29)50-44(30)43/h1-27H;3-24H,1-2H3;2-23H;1-22H |
| InChIKey | GHTVJBVLBSITPR-UHFFFAOYSA-N |
| XLogP | 49.38 |
| TPSA | 254.68 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 208 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2704.14 |
| LogP ≤ 5 | 49.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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