3,6-bis(4-decoxyphenyl)pyridazine

C36H52N2O2 — CID 101171713

IUPAC3,6-bis(4-decoxyphenyl)pyridazine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCC)cc3)nn2)cc1
InChIInChI=1S/C36H52N2O2/c1-3-5-7-9-11-13-15-17-29-39-33-23-19-31(20-24-33)35-27-28-36(38-37-35)32-21-25-34(26-22-32)40-30-18-16-14-12-10-8-6-4-2/h19-28H,3-18,29-30H2,1-2H3
InChIKeyNFINQEKOWDSSRV-UHFFFAOYSA-N
MW544.82 g/mol
LogP10.85
Rot. Bonds22

About 3,6-bis(4-decoxyphenyl)pyridazine

3,6-bis(4-decoxyphenyl)pyridazine (PubChem CID 101171713) has the molecular formula C36H52N2O2 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3,6-bis(4-decoxyphenyl)pyridazine.

Molecular Properties

Compound Name3,6-bis(4-decoxyphenyl)pyridazine
PubChem CID101171713
Molecular FormulaC36H52N2O2
Molecular Weight544.82 g/mol
Exact Mass544.40
IUPAC Name3,6-bis(4-decoxyphenyl)pyridazine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCC)cc3)nn2)cc1
InChIInChI=1S/C36H52N2O2/c1-3-5-7-9-11-13-15-17-29-39-33-23-19-31(20-24-33)35-27-28-36(38-37-35)32-21-25-34(26-22-32)40-30-18-16-14-12-10-8-6-4-2/h19-28H,3-18,29-30H2,1-2H3
InChIKeyNFINQEKOWDSSRV-UHFFFAOYSA-N
XLogP10.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-decoxyphenyl)ethynyl]phenyl]-6-dodecoxypyridazine
CID 101460428
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
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
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
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
7-[4-(6-pentylpyridazin-3-yl)phenoxy]heptyl acetate
CID 21049744
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-decoxyphenyl)pyridazine?
The IUPAC name of 3,6-bis(4-decoxyphenyl)pyridazine (CID 101171713) is 3,6-bis(4-decoxyphenyl)pyridazine.
What is the SMILES notation for 3,6-bis(4-decoxyphenyl)pyridazine?
The canonical SMILES for 3,6-bis(4-decoxyphenyl)pyridazine is CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCC)cc3)nn2)cc1.
What is the InChIKey of 3,6-bis(4-decoxyphenyl)pyridazine?
The InChIKey is NFINQEKOWDSSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O2/c1-3-5-7-9-11-13-15-17-29-39-33-23-19-31(20-24-33)35-27-28-36(38-37-35)32-21-25-34(26-22-32)40-30-18-16-14-12-10-8-6-4-2/h19-28H,3-18,29-30H2,1-2H3.
What are the key properties of 3,6-bis(4-decoxyphenyl)pyridazine?
3,6-bis(4-decoxyphenyl)pyridazine has a molecular weight of 544.82 g/mol, XLogP of 10.85, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-decoxyphenyl)pyridazine is sourced from PubChem (CID 101171713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).