3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine

C26H24N2 — CID 19985175

IUPAC3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)nn2)cc1
InChIInChI=1S/C26H24N2/c1-3-5-21-7-11-23(12-8-21)15-17-25-19-20-26(28-27-25)18-16-24-13-9-22(6-4-2)10-14-24/h7-14,19-20H,3-6H2,1-2H3
InChIKeyRNBIZYQWEMMEKT-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.18
Rot. Bonds4

About 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine

3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine (PubChem CID 19985175) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine.

Molecular Properties

Compound Name3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
PubChem CID19985175
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)nn2)cc1
InChIInChI=1S/C26H24N2/c1-3-5-21-7-11-23(12-8-21)15-17-25-19-20-26(28-27-25)18-16-24-13-9-22(6-4-2)10-14-24/h7-14,19-20H,3-6H2,1-2H3
InChIKeyRNBIZYQWEMMEKT-UHFFFAOYSA-N
XLogP5.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine
CID 19984978
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
3-[2-(4-ethoxyphenyl)ethynyl]-6-propylpyridazine
CID 19984783
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
1,5-bis(4-propylphenyl)penta-1,4-diyn-3-one
CID 164665534
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine?
The IUPAC name of 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine (CID 19985175) is 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine.
What is the SMILES notation for 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine?
The canonical SMILES for 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCC)cc3)nn2)cc1.
What is the InChIKey of 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine?
The InChIKey is RNBIZYQWEMMEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2/c1-3-5-21-7-11-23(12-8-21)15-17-25-19-20-26(28-27-25)18-16-24-13-9-22(6-4-2)10-14-24/h7-14,19-20H,3-6H2,1-2H3.
What are the key properties of 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine?
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine has a molecular weight of 364.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine is sourced from PubChem (CID 19985175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).