4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline

C19H14N2 — CID 143388757

IUPAC4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline
SMILESC1=CCC=CC(c2ccnc3c2ccc2cccnc23)=C1
InChIInChI=1S/C19H14N2/c1-2-4-7-14(6-3-1)16-11-13-21-19-17(16)10-9-15-8-5-12-20-18(15)19/h1,3-13H,2H2
InChIKeyRORDXDBFOOTFRP-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.68
Rot. Bonds1

About 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline

4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline (PubChem CID 143388757) has the molecular formula C19H14N2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline.

Molecular Properties

Compound Name4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline
PubChem CID143388757
Molecular FormulaC19H14N2
Molecular Weight270.33 g/mol
Exact Mass270.12
IUPAC Name4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline
SMILESC1=CCC=CC(c2ccnc3c2ccc2cccnc23)=C1
InChIInChI=1S/C19H14N2/c1-2-4-7-14(6-3-1)16-11-13-21-19-17(16)10-9-15-8-5-12-20-18(15)19/h1,3-13H,2H2
InChIKeyRORDXDBFOOTFRP-UHFFFAOYSA-N
XLogP4.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.68
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

bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
4-(6-methylnaphthalen-2-yl)-1,10-phenanthroline
CID 145180186
diiodo(dimethyl)stannane;1,10-phenanthroline
CID 4611650
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
N-methyl-1,10-phenanthrolin-4-amine;bis(1,10-phenanthroline);ruthenium
CID 140567742
3-cyclohepta-1,3,6-trien-1-yl-5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridine
CID 143540440

Frequently Asked Questions

What is the IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline?
The IUPAC name of 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline (CID 143388757) is 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline.
What is the SMILES notation for 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline?
The canonical SMILES for 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline is C1=CCC=CC(c2ccnc3c2ccc2cccnc23)=C1.
What is the InChIKey of 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline?
The InChIKey is RORDXDBFOOTFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2/c1-2-4-7-14(6-3-1)16-11-13-21-19-17(16)10-9-15-8-5-12-20-18(15)19/h1,3-13H,2H2.
What are the key properties of 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline?
4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline has a molecular weight of 270.33 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohepta-1,3,6-trien-1-yl-1,10-phenanthroline is sourced from PubChem (CID 143388757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).