3,8-phenanthroline

C12H8N2 — CID 13064691

IUPAC3,8-phenanthroline
SMILESc1cc2c(ccc3cnccc32)cn1
InChIInChI=1S/C12H8N2/c1-2-10-8-14-6-4-12(10)11-3-5-13-7-9(1)11/h1-8H
InChIKeySWSBZLMSDYTUAA-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.78
Rot. Bonds

About 3,8-phenanthroline

3,8-phenanthroline (PubChem CID 13064691) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3,8-phenanthroline.

Molecular Properties

Compound Name3,8-phenanthroline
PubChem CID13064691
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Name3,8-phenanthroline
SMILESc1cc2c(ccc3cnccc32)cn1
InChIInChI=1S/C12H8N2/c1-2-10-8-14-6-4-12(10)11-3-5-13-7-9(1)11/h1-8H
InChIKeySWSBZLMSDYTUAA-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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Related Compounds

benzo[f]isoquinolin-8-amine
CID 101109295
6-chloroisoquinolin-5-ol
CID 115015519
6-bromo-5-chloroisoquinoline
CID 58433034
2,9-phenanthroline
CID 23271029
dioxeto[3,4-f]isoquinoline
CID 143457769
[1,2]oxazolo[3,4-f]isoquinoline
CID 91665541
1H-1,8-phenanthrolin-2-one
CID 151551351
pyrido[3,4-f]phthalazine
CID 122577314
6-ethyl-5-fluoroisoquinoline
CID 67950448
(6-chloroisoquinolin-5-yl)methanamine
CID 82573572
benzo[f]isoquinoline;N-butylbutan-1-amine
CID 69134748
ethane;isoquinolin-5-amine
CID 143675367

Frequently Asked Questions

What is the IUPAC name of 3,8-phenanthroline?
The IUPAC name of 3,8-phenanthroline (CID 13064691) is 3,8-phenanthroline.
What is the SMILES notation for 3,8-phenanthroline?
The canonical SMILES for 3,8-phenanthroline is c1cc2c(ccc3cnccc32)cn1.
What is the InChIKey of 3,8-phenanthroline?
The InChIKey is SWSBZLMSDYTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c1-2-10-8-14-6-4-12(10)11-3-5-13-7-9(1)11/h1-8H.
What are the key properties of 3,8-phenanthroline?
3,8-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 3,8-phenanthroline is sourced from PubChem (CID 13064691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).