phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone

C27H17N3O — CID 154585983

IUPACphenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)nn2c1ccc1ccc3cccnc3c12
InChIInChI=1S/C27H17N3O/c31-27(21-10-5-2-6-11-21)23-22-16-15-20-14-13-19-12-7-17-28-25(19)26(20)30(22)29-24(23)18-8-3-1-4-9-18/h1-17H
InChIKeyHIRUMVQHNUVTSV-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.93
Rot. Bonds3

About phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone

phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone (PubChem CID 154585983) has the molecular formula C27H17N3O and a molecular weight of 399.45 g/mol. Its IUPAC name is phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone.

Molecular Properties

Compound Namephenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone
PubChem CID154585983
Molecular FormulaC27H17N3O
Molecular Weight399.45 g/mol
Exact Mass399.14
IUPAC Namephenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone
SMILESO=C(c1ccccc1)c1c(-c2ccccc2)nn2c1ccc1ccc3cccnc3c12
InChIInChI=1S/C27H17N3O/c31-27(21-10-5-2-6-11-21)23-22-16-15-20-14-13-19-12-7-17-28-25(19)26(20)30(22)29-24(23)18-8-3-1-4-9-18/h1-17H
InChIKeyHIRUMVQHNUVTSV-UHFFFAOYSA-N
XLogP5.93
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.93
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 phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone?
The IUPAC name of phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone (CID 154585983) is phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone.
What is the SMILES notation for phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone?
The canonical SMILES for phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone is O=C(c1ccccc1)c1c(-c2ccccc2)nn2c1ccc1ccc3cccnc3c12.
What is the InChIKey of phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone?
The InChIKey is HIRUMVQHNUVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O/c31-27(21-10-5-2-6-11-21)23-22-16-15-20-14-13-19-12-7-17-28-25(19)26(20)30(22)29-24(23)18-8-3-1-4-9-18/h1-17H.
What are the key properties of phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone?
phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone has a molecular weight of 399.45 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2-phenylpyrazolo[1,5-a][1,10]phenanthrolin-3-yl)methanone is sourced from PubChem (CID 154585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).