3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile

C28H14N4 — CID 118397742

IUPAC3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1cc2ccc3cc(-c4cccnc4C#N)cc4ccc(c1)c2c34
InChIInChI=1S/C28H14N4/c29-15-25-23(3-1-9-31-25)21-11-17-5-7-19-13-22(24-4-2-10-32-26(24)16-30)14-20-8-6-18(12-21)27(17)28(19)20/h1-14H
InChIKeyNWMPIXXEHJZWES-UHFFFAOYSA-N
MW406.45 g/mol
LogP6.45
Rot. Bonds2

About 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile

3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile (PubChem CID 118397742) has the molecular formula C28H14N4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
PubChem CID118397742
Molecular FormulaC28H14N4
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1-c1cc2ccc3cc(-c4cccnc4C#N)cc4ccc(c1)c2c34
InChIInChI=1S/C28H14N4/c29-15-25-23(3-1-9-31-25)21-11-17-5-7-19-13-22(24-4-2-10-32-26(24)16-30)14-20-8-6-18(12-21)27(17)28(19)20/h1-14H
InChIKeyNWMPIXXEHJZWES-UHFFFAOYSA-N
XLogP6.45
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 56.45
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 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile (CID 118397742) is 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile is N#Cc1ncccc1-c1cc2ccc3cc(-c4cccnc4C#N)cc4ccc(c1)c2c34.
What is the InChIKey of 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?
The InChIKey is NWMPIXXEHJZWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4/c29-15-25-23(3-1-9-31-25)21-11-17-5-7-19-13-22(24-4-2-10-32-26(24)16-30)14-20-8-6-18(12-21)27(17)28(19)20/h1-14H.
What are the key properties of 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile?
3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile has a molecular weight of 406.45 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-cyano-3-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118397742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).