4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one

C23H16N2OS — CID 135017523

IUPAC4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one
SMILESCn1c(=O)ccc2c3c(-c4ccccc4)cc(-c4cccs4)nc3ccc21
InChIInChI=1S/C23H16N2OS/c1-25-20-11-10-18-23(16(20)9-12-22(25)26)17(15-6-3-2-4-7-15)14-19(24-18)21-8-5-13-27-21/h2-14H,1H3
InChIKeyZVZZJZRFLIPCDC-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.48
Rot. Bonds2

About 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one

4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one (PubChem CID 135017523) has the molecular formula C23H16N2OS and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one.

Molecular Properties

Compound Name4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one
PubChem CID135017523
Molecular FormulaC23H16N2OS
Molecular Weight368.46 g/mol
Exact Mass368.10
IUPAC Name4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one
SMILESCn1c(=O)ccc2c3c(-c4ccccc4)cc(-c4cccs4)nc3ccc21
InChIInChI=1S/C23H16N2OS/c1-25-20-11-10-18-23(16(20)9-12-22(25)26)17(15-6-3-2-4-7-15)14-19(24-18)21-8-5-13-27-21/h2-14H,1H3
InChIKeyZVZZJZRFLIPCDC-UHFFFAOYSA-N
XLogP5.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.48
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 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one?
The IUPAC name of 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one (CID 135017523) is 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one.
What is the SMILES notation for 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one?
The canonical SMILES for 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one is Cn1c(=O)ccc2c3c(-c4ccccc4)cc(-c4cccs4)nc3ccc21.
What is the InChIKey of 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one?
The InChIKey is ZVZZJZRFLIPCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2OS/c1-25-20-11-10-18-23(16(20)9-12-22(25)26)17(15-6-3-2-4-7-15)14-19(24-18)21-8-5-13-27-21/h2-14H,1H3.
What are the key properties of 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one?
4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one has a molecular weight of 368.46 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-10-phenyl-8-thiophen-2-yl-4,7-phenanthrolin-3-one is sourced from PubChem (CID 135017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).