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

C27H20F6N2S2 — CID 102108114

IUPAC4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine
SMILESCc1cc(C2=CC3=C4C(=C5C=C(c6ccnc(C)c6)SC5(C)C3(C)S2)C(F)(F)C(F)(F)C4(F)F)ccn1
InChIInChI=1S/C27H20F6N2S2/c1-13-9-15(5-7-34-13)19-11-17-21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(16-6-8-35-14(2)10-16)37-24(18,4)23(17,3)36-19/h5-12H,1-4H3
InChIKeyGVRPFDJNNBYSRR-UHFFFAOYSA-N
MW550.59 g/mol
LogP8.01
Rot. Bonds2

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

4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine (PubChem CID 102108114) has the molecular formula C27H20F6N2S2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine.

Molecular Properties

Compound Name4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine
PubChem CID102108114
Molecular FormulaC27H20F6N2S2
Molecular Weight550.59 g/mol
Exact Mass550.10
IUPAC Name4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine
SMILESCc1cc(C2=CC3=C4C(=C5C=C(c6ccnc(C)c6)SC5(C)C3(C)S2)C(F)(F)C(F)(F)C4(F)F)ccn1
InChIInChI=1S/C27H20F6N2S2/c1-13-9-15(5-7-34-13)19-11-17-21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(16-6-8-35-14(2)10-16)37-24(18,4)23(17,3)36-19/h5-12H,1-4H3
InChIKeyGVRPFDJNNBYSRR-UHFFFAOYSA-N
XLogP8.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4,4,5-Trifluoro-5-phenyl-2-pyridin-2-yl-1,3-thiazole
CID 172467106
4-Pyridin-4-yl-2-(trifluoromethyl)pyridine
CID 152528155
1,2-Bis[2-methyl-5-(2-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 101338868
4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
CID 102108113
dicopper;(6R,7R)-13,13,14,14,15,15-hexafluoro-6,7-dimethyl-4,9-dipyridin-2-yl-5,8-dithia-3,10-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,9,11-tetraene;tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139175589
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
N-methyl-1-pyridin-3-yl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}propan-1-amine
CID 50965578
(1S)-N-methyl-1-pyridin-3-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 95128722
4-[3-(fluoromethyl)-3-methyl-2-pyridin-4-yl-2H-thiophen-5-yl]pyridine
CID 18794762
2,3-Bis(trifluoromethyl)pyridine;2,3,4-tris(trifluoromethyl)pyridine
CID 18982625

Frequently Asked Questions

What is the IUPAC name of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine?
The IUPAC name of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine (CID 102108114) is 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine.
What is the SMILES notation for 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine?
The canonical SMILES for 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine is Cc1cc(C2=CC3=C4C(=C5C=C(c6ccnc(C)c6)SC5(C)C3(C)S2)C(F)(F)C(F)(F)C4(F)F)ccn1.
What is the InChIKey of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine?
The InChIKey is GVRPFDJNNBYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2S2/c1-13-9-15(5-7-34-13)19-11-17-21-22(26(30,31)27(32,33)25(21,28)29)18-12-20(16-6-8-35-14(2)10-16)37-24(18,4)23(17,3)36-19/h5-12H,1-4H3.
What are the key properties of 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine?
4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine has a molecular weight of 550.59 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(2-methyl-4-pyridinyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-methylpyridine is sourced from PubChem (CID 102108114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).