acetylene;benzene;1H-phenalene

C21H18 — CID 174693937

IUPACacetylene;benzene;1H-phenalene
SMILESC#C.C1=Cc2cccc3cccc(c23)C1.c1ccccc1
InChIInChI=1S/C13H10.C6H6.C2H2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-4-6-5-3-1;1-2/h1-8H,9H2;1-6H;1-2H
InChIKeyAJFKUQJJXWHGBT-UHFFFAOYSA-N
MW270.38 g/mol
LogP5.35
Rot. Bonds

About acetylene;benzene;1H-phenalene

acetylene;benzene;1H-phenalene (PubChem CID 174693937) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is acetylene;benzene;1H-phenalene.

Molecular Properties

Compound Nameacetylene;benzene;1H-phenalene
PubChem CID174693937
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Nameacetylene;benzene;1H-phenalene
SMILESC#C.C1=Cc2cccc3cccc(c23)C1.c1ccccc1
InChIInChI=1S/C13H10.C6H6.C2H2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-4-6-5-3-1;1-2/h1-8H,9H2;1-6H;1-2H
InChIKeyAJFKUQJJXWHGBT-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 55.35
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 acetylene;benzene;1H-phenalene?
The IUPAC name of acetylene;benzene;1H-phenalene (CID 174693937) is acetylene;benzene;1H-phenalene.
What is the SMILES notation for acetylene;benzene;1H-phenalene?
The canonical SMILES for acetylene;benzene;1H-phenalene is C#C.C1=Cc2cccc3cccc(c23)C1.c1ccccc1.
What is the InChIKey of acetylene;benzene;1H-phenalene?
The InChIKey is AJFKUQJJXWHGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C6H6.C2H2/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12;1-2-4-6-5-3-1;1-2/h1-8H,9H2;1-6H;1-2H.
What are the key properties of acetylene;benzene;1H-phenalene?
acetylene;benzene;1H-phenalene has a molecular weight of 270.38 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzene;1H-phenalene is sourced from PubChem (CID 174693937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).