1,10-phenanthroline-1,10-diium

C12H8N2+2 — CID 101463036

IUPAC1,10-phenanthroline-1,10-diium
SMILESC1=Cc2ccc3c(c2=[N+]=C1)=[N+]=CC=C3
InChIInChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/q+2
InChIKeyWMDVKFHMFWODLC-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.74
Rot. Bonds

About 1,10-phenanthroline-1,10-diium

1,10-phenanthroline-1,10-diium (PubChem CID 101463036) has the molecular formula C12H8N2+2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1,10-phenanthroline-1,10-diium.

Molecular Properties

Compound Name1,10-phenanthroline-1,10-diium
PubChem CID101463036
Molecular FormulaC12H8N2+2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name1,10-phenanthroline-1,10-diium
SMILESC1=Cc2ccc3c(c2=[N+]=C1)=[N+]=CC=C3
InChIInChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/q+2
InChIKeyWMDVKFHMFWODLC-UHFFFAOYSA-N
XLogP-0.74
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthroline-1,10-diium?
The IUPAC name of 1,10-phenanthroline-1,10-diium (CID 101463036) is 1,10-phenanthroline-1,10-diium.
What is the SMILES notation for 1,10-phenanthroline-1,10-diium?
The canonical SMILES for 1,10-phenanthroline-1,10-diium is C1=Cc2ccc3c(c2=[N+]=C1)=[N+]=CC=C3.
What is the InChIKey of 1,10-phenanthroline-1,10-diium?
The InChIKey is WMDVKFHMFWODLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/q+2.
What are the key properties of 1,10-phenanthroline-1,10-diium?
1,10-phenanthroline-1,10-diium has a molecular weight of 180.21 g/mol, XLogP of -0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthroline-1,10-diium is sourced from PubChem (CID 101463036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).