3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine

C45H40N12O2 — CID 158413304

IUPAC3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine
SMILESC=C(OCC)c1ccc(-c2ccc(C(=C)OCC)nn2)nn1.Cc1cccc(-c2ccc(-c3ccccn3)nn2)n1.c1ccc(-c2ccc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C16H18N4O2.C15H12N4.C14H10N4/c1-5-21-11(3)13-7-9-15(19-17-13)16-10-8-14(18-20-16)12(4)22-6-2;1-11-5-4-7-13(17-11)15-9-8-14(18-19-15)12-6-2-3-10-16-12;1-3-9-15-11(5-1)13-7-8-14(18-17-13)12-6-2-4-10-16-12/h7-10H,3-6H2,1-2H3;2-10H,1H3;1-10H
InChIKeyGZOQEWHRFVMPSG-UHFFFAOYSA-N
MW780.90 g/mol
LogP8.46
Rot. Bonds11

About 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine

3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine (PubChem CID 158413304) has the molecular formula C45H40N12O2 and a molecular weight of 780.90 g/mol. Its IUPAC name is 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine.

Molecular Properties

Compound Name3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine
PubChem CID158413304
Molecular FormulaC45H40N12O2
Molecular Weight780.90 g/mol
Exact Mass780.34
IUPAC Name3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine
SMILESC=C(OCC)c1ccc(-c2ccc(C(=C)OCC)nn2)nn1.Cc1cccc(-c2ccc(-c3ccccn3)nn2)n1.c1ccc(-c2ccc(-c3ccccn3)nn2)nc1
InChIInChI=1S/C16H18N4O2.C15H12N4.C14H10N4/c1-5-21-11(3)13-7-9-15(19-17-13)16-10-8-14(18-20-16)12(4)22-6-2;1-11-5-4-7-13(17-11)15-9-8-14(18-19-15)12-6-2-3-10-16-12;1-3-9-15-11(5-1)13-7-8-14(18-17-13)12-6-2-4-10-16-12/h7-10H,3-6H2,1-2H3;2-10H,1H3;1-10H
InChIKeyGZOQEWHRFVMPSG-UHFFFAOYSA-N
XLogP8.46
TPSA173.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine?
The IUPAC name of 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine (CID 158413304) is 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine.
What is the SMILES notation for 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine?
The canonical SMILES for 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine is C=C(OCC)c1ccc(-c2ccc(C(=C)OCC)nn2)nn1.Cc1cccc(-c2ccc(-c3ccccn3)nn2)n1.c1ccc(-c2ccc(-c3ccccn3)nn2)nc1.
What is the InChIKey of 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine?
The InChIKey is GZOQEWHRFVMPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.C15H12N4.C14H10N4/c1-5-21-11(3)13-7-9-15(19-17-13)16-10-8-14(18-20-16)12(4)22-6-2;1-11-5-4-7-13(17-11)15-9-8-14(18-19-15)12-6-2-3-10-16-12;1-3-9-15-11(5-1)13-7-8-14(18-17-13)12-6-2-4-10-16-12/h7-10H,3-6H2,1-2H3;2-10H,1H3;1-10H.
What are the key properties of 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine?
3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine has a molecular weight of 780.90 g/mol, XLogP of 8.46, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dipyridin-2-ylpyridazine;3-(1-ethoxyethenyl)-6-[6-(1-ethoxyethenyl)pyridazin-3-yl]pyridazine;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine is sourced from PubChem (CID 158413304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).