1,40-dibromotetracontane

C40H80Br2 — CID 11614635

IUPAC1,40-dibromotetracontane
SMILESBrCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C40H80Br2/c41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42/h1-40H2
InChIKeyLYGFSXDONPVKKW-UHFFFAOYSA-N
MW720.89 g/mol
LogP16.60
Rot. Bonds39

About 1,40-dibromotetracontane

1,40-dibromotetracontane (PubChem CID 11614635) has the molecular formula C40H80Br2 and a molecular weight of 720.89 g/mol. Its IUPAC name is 1,40-dibromotetracontane.

Molecular Properties

Compound Name1,40-dibromotetracontane
PubChem CID11614635
Molecular FormulaC40H80Br2
Molecular Weight720.89 g/mol
Exact Mass718.46
IUPAC Name1,40-dibromotetracontane
SMILESBrCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C40H80Br2/c41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42/h1-40H2
InChIKeyLYGFSXDONPVKKW-UHFFFAOYSA-N
XLogP16.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,40-dibromotetracontane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,40-dibromotetracontane?
The IUPAC name of 1,40-dibromotetracontane (CID 11614635) is 1,40-dibromotetracontane.
What is the SMILES notation for 1,40-dibromotetracontane?
The canonical SMILES for 1,40-dibromotetracontane is BrCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 1,40-dibromotetracontane?
The InChIKey is LYGFSXDONPVKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80Br2/c41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42/h1-40H2.
What are the key properties of 1,40-dibromotetracontane?
1,40-dibromotetracontane has a molecular weight of 720.89 g/mol, XLogP of 16.60, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,40-dibromotetracontane is sourced from PubChem (CID 11614635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).