Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)
C100H122F2N4O6 — CID 158218381
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)
SMILESCC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C
InChIInChI=1S/4C14H16O.2C12H16N2.2C10H13FO/c2*1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;2*1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;2*1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;2*1-10(2,3)9-7(11)5-4-6-8(9)12/h4*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);2*4-6,12H,1-3H3
InChIKeyGCYFMCVUQHITPM-UHFFFAOYSA-N
MW1514.09 g/mol
LogP27.37
Rot. Bonds
About Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)
Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) (PubChem CID 158218381) has the molecular formula C100H122F2N4O6 and a molecular weight of 1514.09 g/mol. Its IUPAC name is bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol).
Molecular Properties
| Compound Name | Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) |
|---|---|
| PubChem CID | 158218381 |
| Molecular Formula | C100H122F2N4O6 |
| Molecular Weight | 1514.09 g/mol |
| Exact Mass | 1512.93 |
| IUPAC Name | bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) |
| SMILES | CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C |
| InChI | InChI=1S/4C14H16O.2C12H16N2.2C10H13FO/c2*1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;2*1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;2*1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;2*1-10(2,3)9-7(11)5-4-6-8(9)12/h4*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);2*4-6,12H,1-3H3 |
| InChIKey | GCYFMCVUQHITPM-UHFFFAOYSA-N |
| XLogP | 27.37 |
| TPSA | 178.74 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1514.09 |
| LogP ≤ 5 | 27.37 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
The IUPAC name of Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) (CID 158218381) is bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol).
What is the SMILES notation for Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
The canonical SMILES for Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) is CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2[nH]ncc2c1C(C)(C)C.
What is the InChIKey of Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
The InChIKey is GCYFMCVUQHITPM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H16O.2C12H16N2.2C10H13FO/c2*1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;2*1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;2*1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;2*1-10(2,3)9-7(11)5-4-6-8(9)12/h4*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);2*4-6,12H,1-3H3.
What are the key properties of Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol)?
Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) has a molecular weight of 1514.09 g/mol, XLogP of 27.37, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2-tert-butyl-3-fluorophenol);bis(4-tert-butyl-5-methyl-1H-indazole);bis(1-tert-butylnaphthalen-2-ol);bis(4-tert-butylnaphthalen-2-ol) is sourced from PubChem (CID 158218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158218381 — identifiers, structure, computed properties (public domain)
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