acetic acid;pentakis(acetonitrile)

C80H155N5O70 — CID 173433569

IUPACacetic acid;pentakis(acetonitrile)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/5C2H3N.35C2H4O2/c5*1-2-3;35*1-2(3)4/h5*1H3;35*1H3,(H,3,4)
InChIKeyKQMVDAGKVPSUGM-UHFFFAOYSA-N
MW2307.08 g/mol
LogP5.83
Rot. Bonds

About acetic acid;pentakis(acetonitrile)

acetic acid;pentakis(acetonitrile) (PubChem CID 173433569) has the molecular formula C80H155N5O70 and a molecular weight of 2307.08 g/mol. Its IUPAC name is acetic acid;pentakis(acetonitrile).

Molecular Properties

Compound Nameacetic acid;pentakis(acetonitrile)
PubChem CID173433569
Molecular FormulaC80H155N5O70
Molecular Weight2307.08 g/mol
Exact Mass2305.87
IUPAC Nameacetic acid;pentakis(acetonitrile)
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/5C2H3N.35C2H4O2/c5*1-2-3;35*1-2(3)4/h5*1H3;35*1H3,(H,3,4)
InChIKeyKQMVDAGKVPSUGM-UHFFFAOYSA-N
XLogP5.83
TPSA1424.45 Ų
H-Bond Donors35
H-Bond Acceptors40
Rotatable Bonds
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.08
LogP ≤ 55.83
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1040

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis(acetonitrile)?
The IUPAC name of acetic acid;pentakis(acetonitrile) (CID 173433569) is acetic acid;pentakis(acetonitrile).
What is the SMILES notation for acetic acid;pentakis(acetonitrile)?
The canonical SMILES for acetic acid;pentakis(acetonitrile) is CC#N.CC#N.CC#N.CC#N.CC#N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;pentakis(acetonitrile)?
The InChIKey is KQMVDAGKVPSUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/5C2H3N.35C2H4O2/c5*1-2-3;35*1-2(3)4/h5*1H3;35*1H3,(H,3,4).
What are the key properties of acetic acid;pentakis(acetonitrile)?
acetic acid;pentakis(acetonitrile) has a molecular weight of 2307.08 g/mol, XLogP of 5.83, 0 rotatable bonds, 35 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;pentakis(acetonitrile) is sourced from PubChem (CID 173433569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).