3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine

C48H70Br2N2O2 — CID 5325989

IUPAC3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine
SMILESCCCCCCCCCCCCCCOc1ccc(/C(Br)=C/c2ccc(/C=C(\Br)c3ccc(OCCCCCCCCCCCCCC)cc3)nn2)cc1
InChIInChI=1S/C48H70Br2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-53-45-33-27-41(28-34-45)47(49)39-43-31-32-44(52-51-43)40-48(50)42-29-35-46(36-30-42)54-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-36,39-40H,3-26,37-38H2,1-2H3/b47-39-,48-40-
InChIKeyPRWSMSDUHBGPSL-VZPXHUTNSA-N
MW866.91 g/mol
LogP16.42
Rot. Bonds32

About 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine

3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine (PubChem CID 5325989) has the molecular formula C48H70Br2N2O2 and a molecular weight of 866.91 g/mol. Its IUPAC name is 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine.

Molecular Properties

Compound Name3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine
PubChem CID5325989
Molecular FormulaC48H70Br2N2O2
Molecular Weight866.91 g/mol
Exact Mass864.38
IUPAC Name3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine
SMILESCCCCCCCCCCCCCCOc1ccc(/C(Br)=C/c2ccc(/C=C(\Br)c3ccc(OCCCCCCCCCCCCCC)cc3)nn2)cc1
InChIInChI=1S/C48H70Br2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-53-45-33-27-41(28-34-45)47(49)39-43-31-32-44(52-51-43)40-48(50)42-29-35-46(36-30-42)54-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-36,39-40H,3-26,37-38H2,1-2H3/b47-39-,48-40-
InChIKeyPRWSMSDUHBGPSL-VZPXHUTNSA-N
XLogP16.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 516.42
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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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine?
The IUPAC name of 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine (CID 5325989) is 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine.
What is the SMILES notation for 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine?
The canonical SMILES for 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine is CCCCCCCCCCCCCCOc1ccc(/C(Br)=C/c2ccc(/C=C(\Br)c3ccc(OCCCCCCCCCCCCCC)cc3)nn2)cc1.
What is the InChIKey of 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine?
The InChIKey is PRWSMSDUHBGPSL-VZPXHUTNSA-N. The full InChI is InChI=1S/C48H70Br2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-37-53-45-33-27-41(28-34-45)47(49)39-43-31-32-44(52-51-43)40-48(50)42-29-35-46(36-30-42)54-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-36,39-40H,3-26,37-38H2,1-2H3/b47-39-,48-40-.
What are the key properties of 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine?
3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine has a molecular weight of 866.91 g/mol, XLogP of 16.42, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(Z)-2-bromo-2-(4-tetradecoxyphenyl)ethenyl]pyridazine is sourced from PubChem (CID 5325989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).