2,9-phenanthroline

C12H8N2 — CID 23271029

IUPAC2,9-phenanthroline
SMILESc1cc2ccc3ccncc3c2cn1
InChIInChI=1S/C12H8N2/c1-2-10-4-6-14-8-12(10)11-7-13-5-3-9(1)11/h1-8H
InChIKeyCFOIBEJBQITLOX-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.78
Rot. Bonds

About 2,9-phenanthroline

2,9-phenanthroline (PubChem CID 23271029) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2,9-phenanthroline.

Molecular Properties

Compound Name2,9-phenanthroline
PubChem CID23271029
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name2,9-phenanthroline
SMILESc1cc2ccc3ccncc3c2cn1
InChIInChI=1S/C12H8N2/c1-2-10-4-6-14-8-12(10)11-7-13-5-3-9(1)11/h1-8H
InChIKeyCFOIBEJBQITLOX-UHFFFAOYSA-N
XLogP2.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.78
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 2,9-phenanthroline?
The IUPAC name of 2,9-phenanthroline (CID 23271029) is 2,9-phenanthroline.
What is the SMILES notation for 2,9-phenanthroline?
The canonical SMILES for 2,9-phenanthroline is c1cc2ccc3ccncc3c2cn1.
What is the InChIKey of 2,9-phenanthroline?
The InChIKey is CFOIBEJBQITLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c1-2-10-4-6-14-8-12(10)11-7-13-5-3-9(1)11/h1-8H.
What are the key properties of 2,9-phenanthroline?
2,9-phenanthroline has a molecular weight of 180.21 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-phenanthroline is sourced from PubChem (CID 23271029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).