1,4-bis(ethynyl)benzene;iron

C10H4Fe2-2 — CID 177388924

IUPAC1,4-bis(ethynyl)benzene;iron
SMILES[C-]#Cc1ccc(C#[C-])cc1.[Fe].[Fe]
InChIInChI=1S/C10H4.2Fe/c1-3-9-5-7-10(4-2)8-6-9;;/h5-8H;;/q-2;;
InChIKeyKSZDTWYWPTWQRA-UHFFFAOYSA-N
MW235.83 g/mol
LogP1.56
Rot. Bonds

About 1,4-bis(ethynyl)benzene;iron

1,4-bis(ethynyl)benzene;iron (PubChem CID 177388924) has the molecular formula C10H4Fe2-2 and a molecular weight of 235.83 g/mol. Its IUPAC name is 1,4-bis(ethynyl)benzene;iron.

Molecular Properties

Compound Name1,4-bis(ethynyl)benzene;iron
PubChem CID177388924
Molecular FormulaC10H4Fe2-2
Molecular Weight235.83 g/mol
Exact Mass235.90
IUPAC Name1,4-bis(ethynyl)benzene;iron
SMILES[C-]#Cc1ccc(C#[C-])cc1.[Fe].[Fe]
InChIInChI=1S/C10H4.2Fe/c1-3-9-5-7-10(4-2)8-6-9;;/h5-8H;;/q-2;;
InChIKeyKSZDTWYWPTWQRA-UHFFFAOYSA-N
XLogP1.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.83
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethynyl)benzene;iron?
The IUPAC name of 1,4-bis(ethynyl)benzene;iron (CID 177388924) is 1,4-bis(ethynyl)benzene;iron.
What is the SMILES notation for 1,4-bis(ethynyl)benzene;iron?
The canonical SMILES for 1,4-bis(ethynyl)benzene;iron is [C-]#Cc1ccc(C#[C-])cc1.[Fe].[Fe].
What is the InChIKey of 1,4-bis(ethynyl)benzene;iron?
The InChIKey is KSZDTWYWPTWQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4.2Fe/c1-3-9-5-7-10(4-2)8-6-9;;/h5-8H;;/q-2;;.
What are the key properties of 1,4-bis(ethynyl)benzene;iron?
1,4-bis(ethynyl)benzene;iron has a molecular weight of 235.83 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethynyl)benzene;iron is sourced from PubChem (CID 177388924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).