2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline

C25H18N2OS — CID 166443301

IUPAC2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline
SMILESCc1cccc(Sc2ccccc2)c1Oc1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C25H18N2OS/c1-17-7-5-11-21(29-20-9-3-2-4-10-20)25(17)28-22-15-14-19-13-12-18-8-6-16-26-23(18)24(19)27-22/h2-16H,1H3
InChIKeyZVTYBPGTFBGWHJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP7.03
Rot. Bonds4

About 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline

2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline (PubChem CID 166443301) has the molecular formula C25H18N2OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline
PubChem CID166443301
Molecular FormulaC25H18N2OS
Molecular Weight394.50 g/mol
Exact Mass394.11
IUPAC Name2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline
SMILESCc1cccc(Sc2ccccc2)c1Oc1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C25H18N2OS/c1-17-7-5-11-21(29-20-9-3-2-4-10-20)25(17)28-22-15-14-19-13-12-18-8-6-16-26-23(18)24(19)27-22/h2-16H,1H3
InChIKeyZVTYBPGTFBGWHJ-UHFFFAOYSA-N
XLogP7.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 57.03
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-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline?
The IUPAC name of 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline (CID 166443301) is 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline.
What is the SMILES notation for 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline?
The canonical SMILES for 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline is Cc1cccc(Sc2ccccc2)c1Oc1ccc2ccc3cccnc3c2n1.
What is the InChIKey of 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline?
The InChIKey is ZVTYBPGTFBGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2OS/c1-17-7-5-11-21(29-20-9-3-2-4-10-20)25(17)28-22-15-14-19-13-12-18-8-6-16-26-23(18)24(19)27-22/h2-16H,1H3.
What are the key properties of 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline?
2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline has a molecular weight of 394.50 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-phenylsulfanylphenoxy)-1,10-phenanthroline is sourced from PubChem (CID 166443301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).