C295H472N40O6S6 — CID 167675884
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole) (PubChem CID 167675884) has the molecular formula C295H472N40O6S6 and a molecular weight of 4867.70 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole).
| Compound Name | benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole) |
|---|---|
| PubChem CID | 167675884 |
| Molecular Formula | C295H472N40O6S6 |
| Molecular Weight | 4867.70 g/mol |
| Exact Mass | 4863.62 |
| IUPAC Name | benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole) |
| SMILES | CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1.c1nc[nH]n1.c1nc[nH]n1.c1nnco1.c1nncs1 |
| InChI | InChI=1S/C10H8.2C9H7N.2C8H6N2.C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H6.3C5H5N.2C4H4N2.2C4H5N.C4H4O.C4H4S.32C4H10.2C3H4N2.2C3H3NO.2C3H3NS.2C2H3N3.C2H2N2O.C2H2N2S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;4*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;32*1-4(2)3;6*1-2-5-3-4-1;2*1-3-2-5-4-1;2*1-3-4-2-5-1/h1-8H;2*1-7H;2*1-6H;1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-6H;3*1-5H;2*1-4H;2*1-5H;2*1-4H;32*4H,1-3H3;2*1-3H,(H,4,5);4*1-3H;2*1-2H,(H,3,4,5);2*1-2H |
| InChIKey | UUPMDEQWINIQJN-UHFFFAOYSA-N |
| XLogP | 94.13 |
| TPSA | 620.54 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | |
| Heavy Atoms | 347 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4867.70 |
| LogP ≤ 5 | 94.13 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 43 |