[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

C26H13F9N2O2S — CID 142488001

IUPAC[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S(Oc1ccc2ccccc2c1-c1ccc2ccc3cccnc3c2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H13F9N2O2S/c27-23(28,25(31,32)33)24(29,30)26(34,35)40(38)39-19-12-10-14-4-1-2-6-17(14)20(19)18-11-9-16-8-7-15-5-3-13-36-21(15)22(16)37-18/h1-13H
InChIKeyBVWSHWTVCCVKAT-UHFFFAOYSA-N
MW588.45 g/mol
LogP8.07
Rot. Bonds6

About [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (PubChem CID 142488001) has the molecular formula C26H13F9N2O2S and a molecular weight of 588.45 g/mol. Its IUPAC name is [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.

Molecular Properties

Compound Name[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
PubChem CID142488001
Molecular FormulaC26H13F9N2O2S
Molecular Weight588.45 g/mol
Exact Mass588.06
IUPAC Name[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S(Oc1ccc2ccccc2c1-c1ccc2ccc3cccnc3c2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H13F9N2O2S/c27-23(28,25(31,32)33)24(29,30)26(34,35)40(38)39-19-12-10-14-4-1-2-6-17(14)20(19)18-11-9-16-8-7-15-5-3-13-36-21(15)22(16)37-18/h1-13H
InChIKeyBVWSHWTVCCVKAT-UHFFFAOYSA-N
XLogP8.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Bathophenanthroline disulfonic acid
CID 65368
Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
3-[2,4-Bis(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)benzo[f][1,7]naphthyridine
CID 137651159
1-(Isoquinolin-1-yl)-2-naphthol trifluoromethanesulfonate
CID 11079942
2-Naphthalenol, 1-[(8-quinolinylimino)methyl]-
CID 4863497
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
(1S)-3-(1,10-Phenanthrolin-2-yl)-2'-phenyl-[1,1'-binaphthalen]-2-ol
CID 136672961
Benzo[f]quinolin-6-yl trifluoromethanesulfonate
CID 10592283
[5-[6-(Trifluoromethylsulfonyloxy)quinolin-5-yl]quinolin-6-yl] trifluoromethanesulfonate
CID 15444664
(2-Benzyl-7-pyrazin-2-ylquinolin-3-yl) trifluoromethanesulfonate
CID 18182298
(4-Quinolin-5-ylphenyl) trifluoromethanesulfonate
CID 23295225
(3-Quinolin-5-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 57689031

Frequently Asked Questions

What is the IUPAC name of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The IUPAC name of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (CID 142488001) is [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.
What is the SMILES notation for [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The canonical SMILES for [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is O=S(Oc1ccc2ccccc2c1-c1ccc2ccc3cccnc3c2n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The InChIKey is BVWSHWTVCCVKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F9N2O2S/c27-23(28,25(31,32)33)24(29,30)26(34,35)40(38)39-19-12-10-14-4-1-2-6-17(14)20(19)18-11-9-16-8-7-15-5-3-13-36-21(15)22(16)37-18/h1-13H.
What are the key properties of [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate has a molecular weight of 588.45 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is sourced from PubChem (CID 142488001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).