phenanthrene-1,2-dicarbonitrile

C16H8N2 — CID 19041876

IUPACphenanthrene-1,2-dicarbonitrile
SMILESN#Cc1ccc2c(ccc3ccccc32)c1C#N
InChIInChI=1S/C16H8N2/c17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18/h1-8H
InChIKeySFIJSYCLQIAHQB-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.74
Rot. Bonds

About phenanthrene-1,2-dicarbonitrile

phenanthrene-1,2-dicarbonitrile (PubChem CID 19041876) has the molecular formula C16H8N2 and a molecular weight of 228.25 g/mol. Its IUPAC name is phenanthrene-1,2-dicarbonitrile.

Molecular Properties

Compound Namephenanthrene-1,2-dicarbonitrile
PubChem CID19041876
Molecular FormulaC16H8N2
Molecular Weight228.25 g/mol
Exact Mass228.07
IUPAC Namephenanthrene-1,2-dicarbonitrile
SMILESN#Cc1ccc2c(ccc3ccccc32)c1C#N
InChIInChI=1S/C16H8N2/c17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18/h1-8H
InChIKeySFIJSYCLQIAHQB-UHFFFAOYSA-N
XLogP3.74
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.74
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 phenanthrene-1,2-dicarbonitrile?
The IUPAC name of phenanthrene-1,2-dicarbonitrile (CID 19041876) is phenanthrene-1,2-dicarbonitrile.
What is the SMILES notation for phenanthrene-1,2-dicarbonitrile?
The canonical SMILES for phenanthrene-1,2-dicarbonitrile is N#Cc1ccc2c(ccc3ccccc32)c1C#N.
What is the InChIKey of phenanthrene-1,2-dicarbonitrile?
The InChIKey is SFIJSYCLQIAHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2/c17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18/h1-8H.
What are the key properties of phenanthrene-1,2-dicarbonitrile?
phenanthrene-1,2-dicarbonitrile has a molecular weight of 228.25 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene-1,2-dicarbonitrile is sourced from PubChem (CID 19041876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).