4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline

C24H16N2O6S2 — CID 58667427

IUPAC4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline
SMILESOOOSc1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOO)cc4)ccnc23)cc1
InChIInChI=1S/C24H16N2O6S2/c27-29-31-33-17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34-32-30-28/h1-14,27-28H
InChIKeyYHISPIMBPPXSJI-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.97
Rot. Bonds8

About 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline

4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline (PubChem CID 58667427) has the molecular formula C24H16N2O6S2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline
PubChem CID58667427
Molecular FormulaC24H16N2O6S2
Molecular Weight492.53 g/mol
Exact Mass492.04
IUPAC Name4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline
SMILESOOOSc1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOO)cc4)ccnc23)cc1
InChIInChI=1S/C24H16N2O6S2/c27-29-31-33-17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34-32-30-28/h1-14,27-28H
InChIKeyYHISPIMBPPXSJI-UHFFFAOYSA-N
XLogP6.97
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyperoxysulfanylphenyl)-7-(4-methylsulfonylphenyl)-1,10-phenanthroline
CID 59741877
1,8-diphenyl-4,5-dihydrophenanthrene-4,5-diide;4,7-diphenyl-1,10-phenanthroline;4-(4-methoxyperoxysulfanylphenyl)-7-phenyl-1,10-phenanthroline;ruthenium(2+)
CID 59741897
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
4-(trioxidanylsulfanyl)phenol
CID 20632478
N,N-dihexyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide;bis(4,7-diphenyl-1,10-phenanthroline);ruthenium;chloride
CID 158718415
N-dodecyl-4-[7-(4-methoxyperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 59741904
4-(4-bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
CID 57357110
dichlororhodium(1+);bis(4,7-diphenyl-1,10-phenanthroline);chloride
CID 173138363
4-[4-(7-phenyl-1,10-phenanthrolin-4-yl)phenyl]aniline
CID 102574675
disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;hydrate
CID 22056818

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline (CID 58667427) is 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline is OOOSc1ccc(-c2ccnc3c2ccc2c(-c4ccc(SOOO)cc4)ccnc23)cc1.
What is the InChIKey of 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline?
The InChIKey is YHISPIMBPPXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6S2/c27-29-31-33-17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34-32-30-28/h1-14,27-28H.
What are the key properties of 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline?
4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline has a molecular weight of 492.53 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(trioxidanylsulfanyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58667427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).