2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline

C28H19N3O — CID 134223917

IUPAC2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline
SMILESc1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)c3cccnc23)cc1
InChIInChI=1S/C28H19N3O/c1-2-6-19(7-3-1)18-32-25-15-13-22(23-9-5-17-30-28(23)25)24-14-12-21-11-10-20-8-4-16-29-26(20)27(21)31-24/h1-17H,18H2
InChIKeyGOUDTTYHYDTSQP-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.58
Rot. Bonds4

About 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline

2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline (PubChem CID 134223917) has the molecular formula C28H19N3O and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline
PubChem CID134223917
Molecular FormulaC28H19N3O
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC Name2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline
SMILESc1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)c3cccnc23)cc1
InChIInChI=1S/C28H19N3O/c1-2-6-19(7-3-1)18-32-25-15-13-22(23-9-5-17-30-28(23)25)24-14-12-21-11-10-20-8-4-16-29-26(20)27(21)31-24/h1-17H,18H2
InChIKeyGOUDTTYHYDTSQP-UHFFFAOYSA-N
XLogP6.58
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline?
The IUPAC name of 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline (CID 134223917) is 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline is c1ccc(COc2ccc(-c3ccc4ccc5cccnc5c4n3)c3cccnc23)cc1.
What is the InChIKey of 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline?
The InChIKey is GOUDTTYHYDTSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O/c1-2-6-19(7-3-1)18-32-25-15-13-22(23-9-5-17-30-28(23)25)24-14-12-21-11-10-20-8-4-16-29-26(20)27(21)31-24/h1-17H,18H2.
What are the key properties of 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline?
2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline has a molecular weight of 413.48 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-phenylmethoxyquinolin-5-yl)-1,10-phenanthroline is sourced from PubChem (CID 134223917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).