tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine

C37H56N2 — CID 157069723

IUPACtert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
SMILESCC(C)(C)C12CC(C1)C2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1
InChIInChI=1S/C10H14.2C9H13N.C9H16/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)9-4-7(5-9)6-9/h4-8H,1-3H3;2*4-7H,1-3H3;7H,4-6H2,1-3H3
InChIKeyACHALBURTLNKQH-UHFFFAOYSA-N
MW528.87 g/mol
LogP10.57
Rot. Bonds

About tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine

tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine (PubChem CID 157069723) has the molecular formula C37H56N2 and a molecular weight of 528.87 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
PubChem CID157069723
Molecular FormulaC37H56N2
Molecular Weight528.87 g/mol
Exact Mass528.44
IUPAC Nametert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
SMILESCC(C)(C)C12CC(C1)C2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1
InChIInChI=1S/C10H14.2C9H13N.C9H16/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)9-4-7(5-9)6-9/h4-8H,1-3H3;2*4-7H,1-3H3;7H,4-6H2,1-3H3
InChIKeyACHALBURTLNKQH-UHFFFAOYSA-N
XLogP10.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine?
The IUPAC name of tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine (CID 157069723) is tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine.
What is the SMILES notation for tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine?
The canonical SMILES for tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine is CC(C)(C)C12CC(C1)C2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.
What is the InChIKey of tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine?
The InChIKey is ACHALBURTLNKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N.C9H16/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)9-4-7(5-9)6-9/h4-8H,1-3H3;2*4-7H,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine?
tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine has a molecular weight of 528.87 g/mol, XLogP of 10.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine is sourced from PubChem (CID 157069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).