tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine

C28H40N2 — CID 159945817

IUPACtert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1
InChIInChI=1S/C10H14.2C9H13N/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8/h4-8H,1-3H3;2*4-7H,1-3H3
InChIKeyOBLVXYYHJQXNKK-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.74
Rot. Bonds

About tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine

tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine (PubChem CID 159945817) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine.

Molecular Properties

Compound Nametert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
PubChem CID159945817
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Nametert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1
InChIInChI=1S/C10H14.2C9H13N/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8/h4-8H,1-3H3;2*4-7H,1-3H3
InChIKeyOBLVXYYHJQXNKK-UHFFFAOYSA-N
XLogP7.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine?
The IUPAC name of tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine (CID 159945817) is tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine.
What is the SMILES notation for tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine?
The canonical SMILES for tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.
What is the InChIKey of tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine?
The InChIKey is OBLVXYYHJQXNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8/h4-8H,1-3H3;2*4-7H,1-3H3.
What are the key properties of tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine?
tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine has a molecular weight of 404.64 g/mol, XLogP of 7.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine is sourced from PubChem (CID 159945817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).