2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene
C55H92FN — CID 157310746
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(F)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)nc1
InChIInChI=1S/C19H31F.C19H32.C17H29N/c1-8-18(6,9-2)15-12-14(5)17(16(20)13-15)19(7,10-3)11-4;1-8-18(6,9-2)16-12-13-17(15(5)14-16)19(7,10-3)11-4;1-7-16(5,8-2)14-11-12-15(18-13-14)17(6,9-3)10-4/h12-13H,8-11H2,1-7H3;12-14H,8-11H2,1-7H3;11-13H,7-10H2,1-6H3
InChIKeyBCZYLBNILKHCSE-UHFFFAOYSA-N
MW786.35 g/mol
LogP17.68
Rot. Bonds18
About 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene
2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene (PubChem CID 157310746) has the molecular formula C55H92FN and a molecular weight of 786.35 g/mol. Its IUPAC name is 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene.
Molecular Properties
| Compound Name | 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene |
|---|---|
| PubChem CID | 157310746 |
| Molecular Formula | C55H92FN |
| Molecular Weight | 786.35 g/mol |
| Exact Mass | 785.72 |
| IUPAC Name | 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene |
| SMILES | CCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(F)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)nc1 |
| InChI | InChI=1S/C19H31F.C19H32.C17H29N/c1-8-18(6,9-2)15-12-14(5)17(16(20)13-15)19(7,10-3)11-4;1-8-18(6,9-2)16-12-13-17(15(5)14-16)19(7,10-3)11-4;1-7-16(5,8-2)14-11-12-15(18-13-14)17(6,9-3)10-4/h12-13H,8-11H2,1-7H3;12-14H,8-11H2,1-7H3;11-13H,7-10H2,1-6H3 |
| InChIKey | BCZYLBNILKHCSE-UHFFFAOYSA-N |
| XLogP | 17.68 |
| TPSA | 12.89 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 1 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 786.35 |
| LogP ≤ 5 | 17.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Frequently Asked Questions
What is the IUPAC name of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
The IUPAC name of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene (CID 157310746) is 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene.
What is the SMILES notation for 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
The canonical SMILES for 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene is CCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(F)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)nc1.
What is the InChIKey of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
The InChIKey is BCZYLBNILKHCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F.C19H32.C17H29N/c1-8-18(6,9-2)15-12-14(5)17(16(20)13-15)19(7,10-3)11-4;1-8-18(6,9-2)16-12-13-17(15(5)14-16)19(7,10-3)11-4;1-7-16(5,8-2)14-11-12-15(18-13-14)17(6,9-3)10-4/h12-13H,8-11H2,1-7H3;12-14H,8-11H2,1-7H3;11-13H,7-10H2,1-6H3.
What are the key properties of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene has a molecular weight of 786.35 g/mol, XLogP of 17.68, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene is sourced from PubChem (CID 157310746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157310746 — identifiers, structure, computed properties (public domain)
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