hexa-2,4-diynylbenzene

C12H10 — CID 3083613

IUPAChexa-2,4-diynylbenzene
SMILESCC#CC#CCc1ccccc1
InChIInChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3
InChIKeyWXQYRBLGGSLJHA-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.26
Rot. Bonds1

About hexa-2,4-diynylbenzene

hexa-2,4-diynylbenzene (PubChem CID 3083613) has the molecular formula C12H10 and a molecular weight of 154.21 g/mol. Its IUPAC name is hexa-2,4-diynylbenzene.

Molecular Properties

Compound Namehexa-2,4-diynylbenzene
PubChem CID3083613
Molecular FormulaC12H10
Molecular Weight154.21 g/mol
Exact Mass154.08
IUPAC Namehexa-2,4-diynylbenzene
SMILESCC#CC#CCc1ccccc1
InChIInChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3
InChIKeyWXQYRBLGGSLJHA-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-2,4-diynylbenzene?
The IUPAC name of hexa-2,4-diynylbenzene (CID 3083613) is hexa-2,4-diynylbenzene.
What is the SMILES notation for hexa-2,4-diynylbenzene?
The canonical SMILES for hexa-2,4-diynylbenzene is CC#CC#CCc1ccccc1.
What is the InChIKey of hexa-2,4-diynylbenzene?
The InChIKey is WXQYRBLGGSLJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3.
What are the key properties of hexa-2,4-diynylbenzene?
hexa-2,4-diynylbenzene has a molecular weight of 154.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-diynylbenzene is sourced from PubChem (CID 3083613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).