C217H223N14OS2+ — CID 162019041
4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene (PubChem CID 162019041) has the molecular formula C217H223N14OS2+ and a molecular weight of 3107.40 g/mol. Its IUPAC name is 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene.
| Compound Name | 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene |
|---|---|
| PubChem CID | 162019041 |
| Molecular Formula | C217H223N14OS2+ |
| Molecular Weight | 3107.40 g/mol |
| Exact Mass | 3104.73 |
| IUPAC Name | 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene |
| SMILES | CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(C)(C)c1ccc2c3ccccc3c3ccccc3c2c1.CC(C)(C)c1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.CC(C)(C)c1ccc2ccc3cccnc3c2n1.CC(C)(C)c1cccc(-c2cccc3c2sc2ccccc23)c1.CC(C)(C)c1cccc(-c2ccccn2)n1.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1nc(-c2ccccc2)c2ccccc2n1.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2N(C(C)(C)C)c2ccccc21.CCc1[nH]c2ccccc2[n+]1C(C)(C)C |
| InChI | InChI=1S/C22H20N2.C22H21N.C22H20S.C22H20.C19H23N.C18H18N2.C17H18N2.C16H16N2.C16H16O.C16H16S.C14H16N2.C13H18N2/c1-22(2,3)19-14-12-17-10-9-16-11-13-18(15-7-5-4-6-8-15)23-20(16)21(17)24-19;1-22(2,3)16-13-14-21-19(15-16)18-11-7-8-12-20(18)23(21)17-9-5-4-6-10-17;1-22(2,3)16-9-6-8-15(14-16)17-11-7-12-19-18-10-4-5-13-20(18)23-21(17)19;1-22(2,3)15-12-13-20-18-10-5-4-8-16(18)17-9-6-7-11-19(17)21(20)14-15;1-18(2,3)20-16-12-8-6-10-14(16)19(4,5)15-11-7-9-13-17(15)20;1-18(2,3)17-19-15-12-8-7-11-14(15)16(20-17)13-9-5-4-6-10-13;1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-16(2,3)13-9-8-12-7-6-11-5-4-10-17-14(11)15(12)18-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-14(2,3)13-9-6-8-12(16-13)11-7-4-5-10-15-11;1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h4-14H,1-3H3;4-15H,1-3H3;4-14H,1-3H3;4-14H,1-3H3;6-13H,1-5H3;4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;2*4-10H,1-3H3;4-10H,1-3H3;6-9H,5H2,1-4H3/p+1 |
| InChIKey | OYYPBRAAEGGICX-UHFFFAOYSA-O |
| XLogP | 60.00 |
| TPSA | 161.92 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 234 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3107.40 |
| LogP ≤ 5 | 60.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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