4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one

C40H37N3O2 — CID 70464986

IUPAC4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one
SMILESCCCCCCCc1cc(=O)c2ccccc2n1O.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C16H21NO2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h1-16H;7-8,10-12,19H,2-6,9H2,1H3
InChIKeyRJDUYVDJAYGYQB-UHFFFAOYSA-N
MW591.76 g/mol
LogP9.87
Rot. Bonds8

About 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one

4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one (PubChem CID 70464986) has the molecular formula C40H37N3O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one.

Molecular Properties

Compound Name4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one
PubChem CID70464986
Molecular FormulaC40H37N3O2
Molecular Weight591.76 g/mol
Exact Mass591.29
IUPAC Name4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one
SMILESCCCCCCCc1cc(=O)c2ccccc2n1O.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C24H16N2.C16H21NO2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h1-16H;7-8,10-12,19H,2-6,9H2,1H3
InChIKeyRJDUYVDJAYGYQB-UHFFFAOYSA-N
XLogP9.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one?
The IUPAC name of 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one (CID 70464986) is 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one.
What is the SMILES notation for 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one?
The canonical SMILES for 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one is CCCCCCCc1cc(=O)c2ccccc2n1O.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one?
The InChIKey is RJDUYVDJAYGYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2.C16H21NO2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h1-16H;7-8,10-12,19H,2-6,9H2,1H3.
What are the key properties of 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one?
4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one has a molecular weight of 591.76 g/mol, XLogP of 9.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-1,10-phenanthroline;2-heptyl-1-hydroxyquinolin-4-one is sourced from PubChem (CID 70464986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).