pyrene;quinoxaline

C32H22N4 — CID 160801316

IUPACpyrene;quinoxaline
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2nccnc2c1.c1ccc2nccnc2c1
InChIInChI=1S/C16H10.2C8H6N2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-2-4-8-7(3-1)9-5-6-10-8/h1-10H;2*1-6H
InChIKeySDCKQMATJBKKFK-UHFFFAOYSA-N
MW462.56 g/mol
LogP7.84
Rot. Bonds

About pyrene;quinoxaline

pyrene;quinoxaline (PubChem CID 160801316) has the molecular formula C32H22N4 and a molecular weight of 462.56 g/mol. Its IUPAC name is pyrene;quinoxaline.

Molecular Properties

Compound Namepyrene;quinoxaline
PubChem CID160801316
Molecular FormulaC32H22N4
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Namepyrene;quinoxaline
SMILESc1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2nccnc2c1.c1ccc2nccnc2c1
InChIInChI=1S/C16H10.2C8H6N2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-2-4-8-7(3-1)9-5-6-10-8/h1-10H;2*1-6H
InChIKeySDCKQMATJBKKFK-UHFFFAOYSA-N
XLogP7.84
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 pyrene;quinoxaline?
The IUPAC name of pyrene;quinoxaline (CID 160801316) is pyrene;quinoxaline.
What is the SMILES notation for pyrene;quinoxaline?
The canonical SMILES for pyrene;quinoxaline is c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2nccnc2c1.c1ccc2nccnc2c1.
What is the InChIKey of pyrene;quinoxaline?
The InChIKey is SDCKQMATJBKKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.2C8H6N2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-2-4-8-7(3-1)9-5-6-10-8/h1-10H;2*1-6H.
What are the key properties of pyrene;quinoxaline?
pyrene;quinoxaline has a molecular weight of 462.56 g/mol, XLogP of 7.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene;quinoxaline is sourced from PubChem (CID 160801316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).