2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)

C41H56N8 — CID 158188771

IUPAC2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)
SMILESC.C#CC.C#CC.CC.CC.CC.CC.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C11H9N5.2C3H4.4C2H6.CH4/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;2*1-3-2;4*1-2;/h1-11H;1-9H;2*1H,2H3;4*1-2H3;1H4
InChIKeyFZMCEDYYXHJQJZ-UHFFFAOYSA-N
MW660.95 g/mol
LogP10.68
Rot. Bonds4

About 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)

2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne) (PubChem CID 158188771) has the molecular formula C41H56N8 and a molecular weight of 660.95 g/mol. Its IUPAC name is 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne).

Molecular Properties

Compound Name2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)
PubChem CID158188771
Molecular FormulaC41H56N8
Molecular Weight660.95 g/mol
Exact Mass660.46
IUPAC Name2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)
SMILESC.C#CC.C#CC.CC.CC.CC.CC.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C11H9N5.2C3H4.4C2H6.CH4/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;2*1-3-2;4*1-2;/h1-11H;1-9H;2*1H,2H3;4*1-2H3;1H4
InChIKeyFZMCEDYYXHJQJZ-UHFFFAOYSA-N
XLogP10.68
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)?
The IUPAC name of 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne) (CID 158188771) is 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne).
What is the SMILES notation for 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)?
The canonical SMILES for 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne) is C.C#CC.C#CC.CC.CC.CC.CC.c1cc(-n2cccn2)nc(-n2cccn2)c1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)?
The InChIKey is FZMCEDYYXHJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3.C11H9N5.2C3H4.4C2H6.CH4/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-4-10(15-8-2-6-12-15)14-11(5-1)16-9-3-7-13-16;2*1-3-2;4*1-2;/h1-11H;1-9H;2*1H,2H3;4*1-2H3;1H4.
What are the key properties of 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)?
2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne) has a molecular weight of 660.95 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne) is sourced from PubChem (CID 158188771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).