5,6-ditert-butyl-1-benzofuran;5,6-ditert-butyl-2-benzofuran;5,6-ditert-butyl-1-benzothiophene;5,6-ditert-butyl-2-benzothiophene;2,3-ditert-butyl-4H-cyclopenta[c]pyrrole;4,5-ditert-butyl-2H-indene;5,6-ditert-butyl-2H-indene;1,2-ditert-butylindole;2,3-ditert-butyl-1H-indole;4,5-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole;6,7-ditert-butyl-1H-indole;2,3-ditert-butylindolizine;6,7-ditert-butylindolizine;7,8-ditert-butylindolizine;1,2-ditert-butylisoindole;2,3-ditert-butylthieno[3,2-b]furan;4,5-ditert-butylthieno[2,3-c]pyrrole;methane
C288H419N11O3S4 — CID 158851740
Data last refreshed: (MolForge compound catalog, from PubChem)
About 5,6-ditert-butyl-1-benzofuran;5,6-ditert-butyl-2-benzofuran;5,6-ditert-butyl-1-benzothiophene;5,6-ditert-butyl-2-benzothiophene;2,3-ditert-butyl-4H-cyclopenta[c]pyrrole;4,5-ditert-butyl-2H-indene;5,6-ditert-butyl-2H-indene;1,2-ditert-butylindole;2,3-ditert-butyl-1H-indole;4,5-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole;6,7-ditert-butyl-1H-indole;2,3-ditert-butylindolizine;6,7-ditert-butylindolizine;7,8-ditert-butylindolizine;1,2-ditert-butylisoindole;2,3-ditert-butylthieno[3,2-b]furan;4,5-ditert-butylthieno[2,3-c]pyrrole;methane
5,6-ditert-butyl-1-benzofuran;5,6-ditert-butyl-2-benzofuran;5,6-ditert-butyl-1-benzothiophene;5,6-ditert-butyl-2-benzothiophene;2,3-ditert-butyl-4H-cyclopenta[c]pyrrole;4,5-ditert-butyl-2H-indene;5,6-ditert-butyl-2H-indene;1,2-ditert-butylindole;2,3-ditert-butyl-1H-indole;4,5-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole;6,7-ditert-butyl-1H-indole;2,3-ditert-butylindolizine;6,7-ditert-butylindolizine;7,8-ditert-butylindolizine;1,2-ditert-butylisoindole;2,3-ditert-butylthieno[3,2-b]furan;4,5-ditert-butylthieno[2,3-c]pyrrole;methane (PubChem CID 158851740) has the molecular formula C288H419N11O3S4 and a molecular weight of 4211.86 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-benzofuran;5,6-ditert-butyl-2-benzofuran;5,6-ditert-butyl-1-benzothiophene;5,6-ditert-butyl-2-benzothiophene;2,3-ditert-butyl-4H-cyclopenta[c]pyrrole;4,5-ditert-butyl-2H-indene;5,6-ditert-butyl-2H-indene;1,2-ditert-butylindole;2,3-ditert-butyl-1H-indole;4,5-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole;6,7-ditert-butyl-1H-indole;2,3-ditert-butylindolizine;6,7-ditert-butylindolizine;7,8-ditert-butylindolizine;1,2-ditert-butylisoindole;2,3-ditert-butylthieno[3,2-b]furan;4,5-ditert-butylthieno[2,3-c]pyrrole;methane.
Molecular Properties
| Compound Name | 5,6-ditert-butyl-1-benzofuran;5,6-ditert-butyl-2-benzofuran;5,6-ditert-butyl-1-benzothiophene;5,6-ditert-butyl-2-benzothiophene;2,3-ditert-butyl-4H-cyclopenta[c]pyrrole;4,5-ditert-butyl-2H-indene;5,6-ditert-butyl-2H-indene;1,2-ditert-butylindole;2,3-ditert-butyl-1H-indole;4,5-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole;6,7-ditert-butyl-1H-indole;2,3-ditert-butylindolizine;6,7-ditert-butylindolizine;7,8-ditert-butylindolizine;1,2-ditert-butylisoindole;2,3-ditert-butylthieno[3,2-b]furan;4,5-ditert-butylthieno[2,3-c]pyrrole;methane |
|---|---|
| PubChem CID | 158851740 |
| Molecular Formula | C288H419N11O3S4 |
| Molecular Weight | 4211.86 g/mol |
| Exact Mass | 4208.19 |
| IUPAC Name | 5,6-ditert-butyl-1-benzofuran;5,6-ditert-butyl-2-benzofuran;5,6-ditert-butyl-1-benzothiophene;5,6-ditert-butyl-2-benzothiophene;2,3-ditert-butyl-4H-cyclopenta[c]pyrrole;4,5-ditert-butyl-2H-indene;5,6-ditert-butyl-2H-indene;1,2-ditert-butylindole;2,3-ditert-butyl-1H-indole;4,5-ditert-butyl-1H-indole;5,6-ditert-butyl-1H-indole;6,7-ditert-butyl-1H-indole;2,3-ditert-butylindolizine;6,7-ditert-butylindolizine;7,8-ditert-butylindolizine;1,2-ditert-butylisoindole;2,3-ditert-butylthieno[3,2-b]furan;4,5-ditert-butylthieno[2,3-c]pyrrole;methane |
| SMILES | C.C.C.CC(C)(C)c1[nH]c2ccccc2c1C(C)(C)C.CC(C)(C)c1c2c(cn1C(C)(C)C)C=CC2.CC(C)(C)c1c2ccccc2cn1C(C)(C)C.CC(C)(C)c1c2ccsc2cn1C(C)(C)C.CC(C)(C)c1cc2c(cc1C(C)(C)C)=CCC=2.CC(C)(C)c1cc2cc[nH]c2cc1C(C)(C)C.CC(C)(C)c1cc2ccccc2n1C(C)(C)C.CC(C)(C)c1cc2ccccn2c1C(C)(C)C.CC(C)(C)c1cc2cccn2cc1C(C)(C)C.CC(C)(C)c1cc2ccoc2cc1C(C)(C)C.CC(C)(C)c1cc2ccsc2cc1C(C)(C)C.CC(C)(C)c1cc2cocc2cc1C(C)(C)C.CC(C)(C)c1cc2cscc2cc1C(C)(C)C.CC(C)(C)c1ccc2[nH]ccc2c1C(C)(C)C.CC(C)(C)c1ccc2c(c1C(C)(C)C)=CCC=2.CC(C)(C)c1ccc2cc[nH]c2c1C(C)(C)C.CC(C)(C)c1ccn2cccc2c1C(C)(C)C.CC(C)(C)c1oc2ccsc2c1C(C)(C)C |
| InChI | InChI=1S/2C17H24.9C16H23N.2C16H22O.2C16H22S.C15H23N.C14H21NS.C14H20OS.3CH4/c1-16(2,3)14-10-12-8-7-9-13(12)11-15(14)17(4,5)6;1-16(2,3)14-11-10-12-8-7-9-13(12)15(14)17(4,5)6;1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6;1-15(2,3)12-7-8-13-11(9-10-17-13)14(12)16(4,5)6;1-15(2,3)12-8-7-11-9-10-17-14(11)13(12)16(4,5)6;1-15(2,3)12-9-11-17-10-7-8-13(17)14(12)16(4,5)6;1-15(2,3)13-10-12-8-7-9-17(12)11-14(13)16(4,5)6;1-15(2,3)13-11-12-9-7-8-10-17(12)14(13)16(4,5)6;1-15(2,3)14-13-10-8-7-9-12(13)11-17(14)16(4,5)6;1-15(2,3)14-11-12-9-7-8-10-13(12)17(14)16(4,5)6;1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-15(2,3)13-7-11-9-17-10-12(11)8-14(13)16(4,5)6;1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6;1-15(2,3)13-7-11-9-17-10-12(11)8-14(13)16(4,5)6;1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6;1-14(2,3)13-12-9-7-8-11(12)10-16(13)15(4,5)6;1-13(2,3)12-10-7-8-16-11(10)9-15(12)14(4,5)6;1-13(2,3)10-11-9(7-8-16-11)15-12(10)14(4,5)6;;;/h2*8-11H,7H2,1-6H3;3*7-10,17H,1-6H3;5*7-11H,1-6H3;7-10,17H,1-6H3;4*7-10H,1-6H3;7-8,10H,9H2,1-6H3;7-9H,1-6H3;7-8H,1-6H3;3*1H4 |
| InChIKey | IZNPTFGOWWACIB-UHFFFAOYSA-N |
| XLogP | 85.45 |
| TPSA | 135.53 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | |
| Heavy Atoms | 306 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4211.86 |
| LogP ≤ 5 | 85.45 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
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Sources
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