octadecakis(acetonitrile);formic acid

C118H218N18O164 — CID 173132869

IUPACoctadecakis(acetonitrile);formic acid
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO
InChIInChI=1S/18C2H3N.82CH2O2/c18*1-2-3;82*2-1-3/h18*1H3;82*1H,(H,2,3)
InChIKeyDOOXKBIQXOKCLA-UHFFFAOYSA-N
MW4513.00 g/mol
LogP-15.00
Rot. Bonds

About octadecakis(acetonitrile);formic acid

octadecakis(acetonitrile);formic acid (PubChem CID 173132869) has the molecular formula C118H218N18O164 and a molecular weight of 4513.00 g/mol. Its IUPAC name is octadecakis(acetonitrile);formic acid.

Molecular Properties

Compound Nameoctadecakis(acetonitrile);formic acid
PubChem CID173132869
Molecular FormulaC118H218N18O164
Molecular Weight4513.00 g/mol
Exact Mass4510.93
IUPAC Nameoctadecakis(acetonitrile);formic acid
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO
InChIInChI=1S/18C2H3N.82CH2O2/c18*1-2-3;82*2-1-3/h18*1H3;82*1H,(H,2,3)
InChIKeyDOOXKBIQXOKCLA-UHFFFAOYSA-N
XLogP-15.00
TPSA3486.82 Ų
H-Bond Donors82
H-Bond Acceptors100
Rotatable Bonds
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004513.00
LogP ≤ 5-15.00
H-Bond Donors ≤ 582
H-Bond Acceptors ≤ 10100

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;dichloromethane;formic acid
CID 21183542
acetaldehyde;acetonitrile
CID 86033370
chromium;formic acid;pentadecahydrate
CID 171035539
cobalt;formic acid;hydrate
CID 175469844
CID 172715081
CID 172715081
acetonitrile;triacontahydrate
CID 141398921
hydroxyformaldehyde
CID 11672690
bis(acetonitrile);bis(propan-2-one)
CID 163880321
acetonitrile;2-methylpropanal
CID 174939859
acetonitrile;propan-2-one;prop-2-enal
CID 87702978
formic acid;methylmercury
CID 161039463
acetic acid;formic acid;hydrate
CID 158162755

Frequently Asked Questions

What is the IUPAC name of octadecakis(acetonitrile);formic acid?
The IUPAC name of octadecakis(acetonitrile);formic acid (CID 173132869) is octadecakis(acetonitrile);formic acid.
What is the SMILES notation for octadecakis(acetonitrile);formic acid?
The canonical SMILES for octadecakis(acetonitrile);formic acid is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.O=CO.
What is the InChIKey of octadecakis(acetonitrile);formic acid?
The InChIKey is DOOXKBIQXOKCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/18C2H3N.82CH2O2/c18*1-2-3;82*2-1-3/h18*1H3;82*1H,(H,2,3).
What are the key properties of octadecakis(acetonitrile);formic acid?
octadecakis(acetonitrile);formic acid has a molecular weight of 4513.00 g/mol, XLogP of -15.00, 0 rotatable bonds, 82 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for octadecakis(acetonitrile);formic acid is sourced from PubChem (CID 173132869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).