4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine

C25H16F6N2S2 — CID 101003563

IUPAC4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
SMILESC[C@@]12SC(c3ccncc3)=CC1=C1C(=C3C=C(c4ccncc4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H16F6N2S2/c1-21-15(11-17(34-21)13-3-7-32-8-4-13)19-20(24(28,29)25(30,31)23(19,26)27)16-12-18(35-22(16,21)2)14-5-9-33-10-6-14/h3-12H,1-2H3/t21-,22-/m1/s1
InChIKeyIJDXROXTJBHIQW-FGZHOGPDSA-N
MW522.54 g/mol
LogP7.40
Rot. Bonds2

About 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine

4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine (PubChem CID 101003563) has the molecular formula C25H16F6N2S2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine.

Molecular Properties

Compound Name4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
PubChem CID101003563
Molecular FormulaC25H16F6N2S2
Molecular Weight522.54 g/mol
Exact Mass522.07
IUPAC Name4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
SMILESC[C@@]12SC(c3ccncc3)=CC1=C1C(=C3C=C(c4ccncc4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H16F6N2S2/c1-21-15(11-17(34-21)13-3-7-32-8-4-13)19-20(24(28,29)25(30,31)23(19,26)27)16-12-18(35-22(16,21)2)14-5-9-33-10-6-14/h3-12H,1-2H3/t21-,22-/m1/s1
InChIKeyIJDXROXTJBHIQW-FGZHOGPDSA-N
XLogP7.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine with MolForge

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Related Compounds

4-[(E)-(4-pyridin-4-yl-1,3-dithiol-2-ylidene)methyl]pyridine
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1-(3,3,3-Trifluoropropyl)-4-[1-(3,3,3-trifluoropropyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 85879365
3-[(Z)-[3-(trifluoromethyl)isothiochromen-1-ylidene]methyl]pyridine
CID 101576361
1,2-Bis(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 12108137
3PyMeBF3Ph_closed
CID 139187162
4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
CID 102143145
4-[4-[(1S,2S)-1,2-dimethyl-14-(4-pyridin-4-ylphenyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]pyridine
CID 177658825
4,4'-Di(pyridin-4-yl)-2,2'-bi(1,3-dithiolylidene)
CID 101432389
4-[3-(fluoromethyl)-3-methyl-2-pyridin-4-yl-2H-thiophen-5-yl]pyridine
CID 18794762
iridium;bis(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-[4-(trifluoromethyl)cyclohexa-1,3,5-trien-1-yl]-3H-thiophen-3-ide
CID 23394857
4-[3-(Difluoromethyl)-4-methyl-5-pyridin-4-ylthiophen-2-yl]pyridine
CID 23434114
4-[[7-Ethyl-5-[(2-fluoro-4-pyridinyl)methyl]inden-5-yl]methyl]-2-fluoropyridine
CID 53940214

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
The IUPAC name of 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine (CID 101003563) is 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine.
What is the SMILES notation for 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
The canonical SMILES for 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine is C[C@@]12SC(c3ccncc3)=CC1=C1C(=C3C=C(c4ccncc4)S[C@]32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
The InChIKey is IJDXROXTJBHIQW-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H16F6N2S2/c1-21-15(11-17(34-21)13-3-7-32-8-4-13)19-20(24(28,29)25(30,31)23(19,26)27)16-12-18(35-22(16,21)2)14-5-9-33-10-6-14/h3-12H,1-2H3/t21-,22-/m1/s1.
What are the key properties of 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine has a molecular weight of 522.54 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine is sourced from PubChem (CID 101003563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).