acetonitrile;N,N-dimethylaniline;pyrene

C26H24N2 — CID 160703197

IUPACacetonitrile;N,N-dimethylaniline;pyrene
SMILESCC#N.CN(C)c1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C8H11N.C2H3N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-9(2)8-6-4-3-5-7-8;1-2-3/h1-10H;3-7H,1-2H3;1H3
InChIKeyRQWRNZUHVPHHIO-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.87
Rot. Bonds1

About acetonitrile;N,N-dimethylaniline;pyrene

acetonitrile;N,N-dimethylaniline;pyrene (PubChem CID 160703197) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is acetonitrile;N,N-dimethylaniline;pyrene.

Molecular Properties

Compound Nameacetonitrile;N,N-dimethylaniline;pyrene
PubChem CID160703197
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Nameacetonitrile;N,N-dimethylaniline;pyrene
SMILESCC#N.CN(C)c1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C8H11N.C2H3N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-9(2)8-6-4-3-5-7-8;1-2-3/h1-10H;3-7H,1-2H3;1H3
InChIKeyRQWRNZUHVPHHIO-UHFFFAOYSA-N
XLogP6.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N,N-dimethylaniline;pyrene?
The IUPAC name of acetonitrile;N,N-dimethylaniline;pyrene (CID 160703197) is acetonitrile;N,N-dimethylaniline;pyrene.
What is the SMILES notation for acetonitrile;N,N-dimethylaniline;pyrene?
The canonical SMILES for acetonitrile;N,N-dimethylaniline;pyrene is CC#N.CN(C)c1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of acetonitrile;N,N-dimethylaniline;pyrene?
The InChIKey is RQWRNZUHVPHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C8H11N.C2H3N/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-9(2)8-6-4-3-5-7-8;1-2-3/h1-10H;3-7H,1-2H3;1H3.
What are the key properties of acetonitrile;N,N-dimethylaniline;pyrene?
acetonitrile;N,N-dimethylaniline;pyrene has a molecular weight of 364.49 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N,N-dimethylaniline;pyrene is sourced from PubChem (CID 160703197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).