3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine

C40H56N2O2 — CID 101460428

IUPAC3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OCCCCCCCCCC)cc3)cc2)nn1
InChIInChI=1S/C40H56N2O2/c1-3-5-7-9-11-13-14-16-18-20-34-44-40-32-31-39(41-42-40)37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)43-33-19-17-15-12-10-8-6-4-2/h23-32H,3-20,33-34H2,1-2H3
InChIKeyLWLRMYKBSQVBFK-UHFFFAOYSA-N
MW596.90 g/mol
LogP11.36
Rot. Bonds23

About 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine

3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine (PubChem CID 101460428) has the molecular formula C40H56N2O2 and a molecular weight of 596.90 g/mol. Its IUPAC name is 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine.

Molecular Properties

Compound Name3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
PubChem CID101460428
Molecular FormulaC40H56N2O2
Molecular Weight596.90 g/mol
Exact Mass596.43
IUPAC Name3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OCCCCCCCCCC)cc3)cc2)nn1
InChIInChI=1S/C40H56N2O2/c1-3-5-7-9-11-13-14-16-18-20-34-44-40-32-31-39(41-42-40)37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)43-33-19-17-15-12-10-8-6-4-2/h23-32H,3-20,33-34H2,1-2H3
InChIKeyLWLRMYKBSQVBFK-UHFFFAOYSA-N
XLogP11.36
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-(4-dodecoxyphenyl)-6-(2-methylbutoxy)pyridazine;3-(2-methylbutoxy)-6-(4-undecoxyphenyl)pyridazine
CID 70427294
3-(4-heptoxyphenyl)-6-[(2R)-2-hexoxypropoxy]pyridazine
CID 18645450
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-pentoxy-6-phenylpyridazine
CID 19760650
3-(4-butoxyphenyl)-6-octan-2-ylpyridazine;3-(4-heptoxyphenyl)-6-octan-2-ylpyridazine;3-(4-hexoxyphenyl)-6-octan-2-ylpyridazine;3-octan-2-yl-6-(4-octoxyphenyl)pyridazine;3-octan-2-yl-6-(4-pentoxyphenyl)pyridazine
CID 173405543
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine?
The IUPAC name of 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine (CID 101460428) is 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine.
What is the SMILES notation for 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine?
The canonical SMILES for 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine is CCCCCCCCCCCCOc1ccc(-c2ccc(C#Cc3ccc(OCCCCCCCCCC)cc3)cc2)nn1.
What is the InChIKey of 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine?
The InChIKey is LWLRMYKBSQVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O2/c1-3-5-7-9-11-13-14-16-18-20-34-44-40-32-31-39(41-42-40)37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)43-33-19-17-15-12-10-8-6-4-2/h23-32H,3-20,33-34H2,1-2H3.
What are the key properties of 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine?
3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine has a molecular weight of 596.90 g/mol, XLogP of 11.36, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine is sourced from PubChem (CID 101460428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).