benzene;ethane;molecular iodine

C26H54I2 — CID 157152013

IUPACbenzene;ethane;molecular iodine
SMILESCC.CC.CC.CC.CC.CC.CC.II.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.7C2H6.I2/c2*1-2-4-6-5-3-1;8*1-2/h2*1-6H;7*1-2H3;
InChIKeyALJCNVUSPJAQLG-UHFFFAOYSA-N
MW620.53 g/mol
LogP12.33
Rot. Bonds

About benzene;ethane;molecular iodine

benzene;ethane;molecular iodine (PubChem CID 157152013) has the molecular formula C26H54I2 and a molecular weight of 620.53 g/mol. Its IUPAC name is benzene;ethane;molecular iodine.

Molecular Properties

Compound Namebenzene;ethane;molecular iodine
PubChem CID157152013
Molecular FormulaC26H54I2
Molecular Weight620.53 g/mol
Exact Mass620.23
IUPAC Namebenzene;ethane;molecular iodine
SMILESCC.CC.CC.CC.CC.CC.CC.II.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.7C2H6.I2/c2*1-2-4-6-5-3-1;8*1-2/h2*1-6H;7*1-2H3;
InChIKeyALJCNVUSPJAQLG-UHFFFAOYSA-N
XLogP12.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.53
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;molecular iodine?
The IUPAC name of benzene;ethane;molecular iodine (CID 157152013) is benzene;ethane;molecular iodine.
What is the SMILES notation for benzene;ethane;molecular iodine?
The canonical SMILES for benzene;ethane;molecular iodine is CC.CC.CC.CC.CC.CC.CC.II.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;molecular iodine?
The InChIKey is ALJCNVUSPJAQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.7C2H6.I2/c2*1-2-4-6-5-3-1;8*1-2/h2*1-6H;7*1-2H3;.
What are the key properties of benzene;ethane;molecular iodine?
benzene;ethane;molecular iodine has a molecular weight of 620.53 g/mol, XLogP of 12.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;molecular iodine is sourced from PubChem (CID 157152013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).