4,5,6-tri(tridecylidene)-1H-pyridazine

C43H80N2 — CID 173444267

IUPAC4,5,6-tri(tridecylidene)-1H-pyridazine
SMILESCCCCCCCCCCCCC=C1C=NNC(=CCCCCCCCCCCCC)C1=CCCCCCCCCCCCC
InChIInChI=1S/C43H80N2/c1-4-7-10-13-16-19-22-25-28-31-34-37-41-40-44-45-43(39-36-33-30-27-24-21-18-15-12-9-6-3)42(41)38-35-32-29-26-23-20-17-14-11-8-5-2/h37-40,45H,4-36H2,1-3H3
InChIKeyFTYDZDSTMBYIEN-UHFFFAOYSA-N
MW625.13 g/mol
LogP15.25
Rot. Bonds33

About 4,5,6-tri(tridecylidene)-1H-pyridazine

4,5,6-tri(tridecylidene)-1H-pyridazine (PubChem CID 173444267) has the molecular formula C43H80N2 and a molecular weight of 625.13 g/mol. Its IUPAC name is 4,5,6-tri(tridecylidene)-1H-pyridazine.

Molecular Properties

Compound Name4,5,6-tri(tridecylidene)-1H-pyridazine
PubChem CID173444267
Molecular FormulaC43H80N2
Molecular Weight625.13 g/mol
Exact Mass624.63
IUPAC Name4,5,6-tri(tridecylidene)-1H-pyridazine
SMILESCCCCCCCCCCCCC=C1C=NNC(=CCCCCCCCCCCCC)C1=CCCCCCCCCCCCC
InChIInChI=1S/C43H80N2/c1-4-7-10-13-16-19-22-25-28-31-34-37-41-40-44-45-43(39-36-33-30-27-24-21-18-15-12-9-6-3)42(41)38-35-32-29-26-23-20-17-14-11-8-5-2/h37-40,45H,4-36H2,1-3H3
InChIKeyFTYDZDSTMBYIEN-UHFFFAOYSA-N
XLogP15.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.13
LogP ≤ 515.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,5,6-tri(tridecylidene)-1H-pyridazine?
The IUPAC name of 4,5,6-tri(tridecylidene)-1H-pyridazine (CID 173444267) is 4,5,6-tri(tridecylidene)-1H-pyridazine.
What is the SMILES notation for 4,5,6-tri(tridecylidene)-1H-pyridazine?
The canonical SMILES for 4,5,6-tri(tridecylidene)-1H-pyridazine is CCCCCCCCCCCCC=C1C=NNC(=CCCCCCCCCCCCC)C1=CCCCCCCCCCCCC.
What is the InChIKey of 4,5,6-tri(tridecylidene)-1H-pyridazine?
The InChIKey is FTYDZDSTMBYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80N2/c1-4-7-10-13-16-19-22-25-28-31-34-37-41-40-44-45-43(39-36-33-30-27-24-21-18-15-12-9-6-3)42(41)38-35-32-29-26-23-20-17-14-11-8-5-2/h37-40,45H,4-36H2,1-3H3.
What are the key properties of 4,5,6-tri(tridecylidene)-1H-pyridazine?
4,5,6-tri(tridecylidene)-1H-pyridazine has a molecular weight of 625.13 g/mol, XLogP of 15.25, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tri(tridecylidene)-1H-pyridazine is sourced from PubChem (CID 173444267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).