C230H176N26O4S3 — CID 157499415
benzene;1,1'-biphenyl;2-phenyl-1-benzofuran;2-phenyl-1-benzothiophene;9-phenylcarbazole;2-phenyldibenzofuran;4-phenyldibenzofuran;2-phenyldibenzothiophene;3-phenylfuran;1-phenylnaphthalene;4-phenylpyridine;2-phenylpyrimidine;1-phenylpyrrole;3-phenylthiophene;2-phenyl-1,3,5-triazine;pyridine;2-pyridin-2-ylpyridine;pyrimidine;2-pyrimidin-2-ylpyrimidine;1,3,5-triazine;2-(1,3,5-triazin-2-yl)-1,3,5-triazine (PubChem CID 157499415) has the molecular formula C230H176N26O4S3 and a molecular weight of 3464.32 g/mol. Its IUPAC name is benzene;1,1'-biphenyl;2-phenyl-1-benzofuran;2-phenyl-1-benzothiophene;9-phenylcarbazole;2-phenyldibenzofuran;4-phenyldibenzofuran;2-phenyldibenzothiophene;3-phenylfuran;1-phenylnaphthalene;4-phenylpyridine;2-phenylpyrimidine;1-phenylpyrrole;3-phenylthiophene;2-phenyl-1,3,5-triazine;pyridine;2-pyridin-2-ylpyridine;pyrimidine;2-pyrimidin-2-ylpyrimidine;1,3,5-triazine;2-(1,3,5-triazin-2-yl)-1,3,5-triazine.
| Compound Name | benzene;1,1'-biphenyl;2-phenyl-1-benzofuran;2-phenyl-1-benzothiophene;9-phenylcarbazole;2-phenyldibenzofuran;4-phenyldibenzofuran;2-phenyldibenzothiophene;3-phenylfuran;1-phenylnaphthalene;4-phenylpyridine;2-phenylpyrimidine;1-phenylpyrrole;3-phenylthiophene;2-phenyl-1,3,5-triazine;pyridine;2-pyridin-2-ylpyridine;pyrimidine;2-pyrimidin-2-ylpyrimidine;1,3,5-triazine;2-(1,3,5-triazin-2-yl)-1,3,5-triazine |
|---|---|
| PubChem CID | 157499415 |
| Molecular Formula | C230H176N26O4S3 |
| Molecular Weight | 3464.32 g/mol |
| Exact Mass | 3461.35 |
| IUPAC Name | benzene;1,1'-biphenyl;2-phenyl-1-benzofuran;2-phenyl-1-benzothiophene;9-phenylcarbazole;2-phenyldibenzofuran;4-phenyldibenzofuran;2-phenyldibenzothiophene;3-phenylfuran;1-phenylnaphthalene;4-phenylpyridine;2-phenylpyrimidine;1-phenylpyrrole;3-phenylthiophene;2-phenyl-1,3,5-triazine;pyridine;2-pyridin-2-ylpyridine;pyrimidine;2-pyrimidin-2-ylpyrimidine;1,3,5-triazine;2-(1,3,5-triazin-2-yl)-1,3,5-triazine |
| SMILES | c1ccc(-c2cc3ccccc3o2)cc1.c1ccc(-c2cc3ccccc3s2)cc1.c1ccc(-c2ccc3oc4ccccc4c3c2)cc1.c1ccc(-c2ccc3sc4ccccc4c3c2)cc1.c1ccc(-c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2cccc3ccccc23)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccncc2)cc1.c1ccc(-c2ccoc2)cc1.c1ccc(-c2ccsc2)cc1.c1ccc(-c2ncccn2)cc1.c1ccc(-c2ncncn2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(-n2cccc2)cc1.c1ccccc1.c1ccncc1.c1cnc(-c2ncccn2)nc1.c1cncnc1.c1ncnc(-c2ncncn2)n1.c1ncncn1 |
| InChI | InChI=1S/C18H13N.2C18H12O.C18H12S.C16H12.C14H10O.C14H10S.C12H10.C11H9N.2C10H8N2.C10H9N.C10H8O.C10H8S.C9H7N3.C8H6N4.C6H4N6.C6H6.C5H5N.C4H4N2.C3H3N3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-2-7-13(8-3-1)14-10-6-11-16-15-9-4-5-12-17(15)19-18(14)16;2*1-2-6-13(7-3-1)14-10-11-18-16(12-14)15-8-4-5-9-17(15)19-18;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;2*1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-6-10(7-3-1)11-8-4-5-9-11;2*1-2-4-9(5-3-1)10-6-7-11-8-10;1-2-4-8(5-3-1)9-11-6-10-7-12-9;1-3-9-7(10-4-1)8-11-5-2-6-12-8;1-7-2-10-5(9-1)6-11-3-8-4-12-6;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-4-2-6-3-5-1/h1-13H;3*1-12H;1-12H;2*1-10H;1-10H;1-9H;2*1-8H;1-9H;2*1-8H;1-7H;1-6H;1-4H;1-6H;1-5H;1-4H;1-3H |
| InChIKey | BYFODQLQIYKGEY-UHFFFAOYSA-N |
| XLogP | 58.73 |
| TPSA | 371.78 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 263 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3464.32 |
| LogP ≤ 5 | 58.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 33 |