2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline

C24H17F3N2O2S2 — CID 25172369

IUPAC2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline
SMILESCSc1cc(C2C=Cc3ccc4cccnc4c3N2S(=O)(=O)C(F)(F)F)c2cccccc1-2
InChIInChI=1S/C24H17F3N2O2S2/c1-32-21-14-19(17-7-3-2-4-8-18(17)21)20-12-11-16-10-9-15-6-5-13-28-22(15)23(16)29(20)33(30,31)24(25,26)27/h2-14,20H,1H3
InChIKeyVEZGYRGTEPEYHB-UHFFFAOYSA-N
MW486.54 g/mol
LogP6.49
Rot. Bonds3

About 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline

2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline (PubChem CID 25172369) has the molecular formula C24H17F3N2O2S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline
PubChem CID25172369
Molecular FormulaC24H17F3N2O2S2
Molecular Weight486.54 g/mol
Exact Mass486.07
IUPAC Name2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline
SMILESCSc1cc(C2C=Cc3ccc4cccnc4c3N2S(=O)(=O)C(F)(F)F)c2cccccc1-2
InChIInChI=1S/C24H17F3N2O2S2/c1-32-21-14-19(17-7-3-2-4-8-18(17)21)20-12-11-16-10-9-15-6-5-13-28-22(15)23(16)29(20)33(30,31)24(25,26)27/h2-14,20H,1H3
InChIKeyVEZGYRGTEPEYHB-UHFFFAOYSA-N
XLogP6.49
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-2-phenyl-2H-1,10-phenanthroline
CID 172757238
(8aS,10R,11R)-11-benzoyl-10-(2,5-dimethoxyphenyl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
CID 98230984
(3S,4R,8R,9S)-6-[(2R)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione
CID 51461096
(3S,4S,8R,9R)-6-[(2S)-butan-2-yl]-3-(2,2-dimethylpropanoyl)-2,6,19-triazapentacyclo[10.8.0.02,9.04,8.015,20]icosa-1(12),10,13,15(20),16,18-hexaene-5,7-dione
CID 124770912
1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline
CID 16743147
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
CID 69374218
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
(2S,3S)-butane-2,3-diamine;1,10-phenanthroline;platinum(2+)
CID 59769200
16-methyl-3,16-diazatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5,8,11,13-heptaene
CID 123476841
6-fluoro-8-methylsulfanylquinoline
CID 170900378
(8aS,10R,11R)-11-benzoyl-10-(furan-2-yl)spiro[10,11-dihydro-8aH-pyrrolo[1,2-a][1,10]phenanthroline-9,2'-indene]-1',3'-dione
CID 98165189

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline?
The IUPAC name of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline (CID 25172369) is 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline.
What is the SMILES notation for 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline?
The canonical SMILES for 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline is CSc1cc(C2C=Cc3ccc4cccnc4c3N2S(=O)(=O)C(F)(F)F)c2cccccc1-2.
What is the InChIKey of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline?
The InChIKey is VEZGYRGTEPEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2S2/c1-32-21-14-19(17-7-3-2-4-8-18(17)21)20-12-11-16-10-9-15-6-5-13-28-22(15)23(16)29(20)33(30,31)24(25,26)27/h2-14,20H,1H3.
What are the key properties of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline?
2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline has a molecular weight of 486.54 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline is sourced from PubChem (CID 25172369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).