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

C39H28F6N2S2 — CID 102406618

IUPAC4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine
SMILESFC1(F)C2=C3C=C(c4ccccc4)SC3(CCc3ccncc3)C3(CCc4ccncc4)SC(c4ccccc4)=CC3=C2C(F)(F)C1(F)F
InChIInChI=1S/C39H28F6N2S2/c40-37(41)33-29-23-31(27-7-3-1-4-8-27)48-35(29,17-11-25-13-19-46-20-14-25)36(18-12-26-15-21-47-22-16-26)30(34(33)38(42,43)39(37,44)45)24-32(49-36)28-9-5-2-6-10-28/h1-10,13-16,19-24H,11-12,17-18H2
InChIKeySTGHDSMLRMROTH-UHFFFAOYSA-N
MW702.79 g/mol
LogP10.62
Rot. Bonds8

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

4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine (PubChem CID 102406618) has the molecular formula C39H28F6N2S2 and a molecular weight of 702.79 g/mol. Its IUPAC name is 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine
PubChem CID102406618
Molecular FormulaC39H28F6N2S2
Molecular Weight702.79 g/mol
Exact Mass702.16
IUPAC Name4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine
SMILESFC1(F)C2=C3C=C(c4ccccc4)SC3(CCc3ccncc3)C3(CCc4ccncc4)SC(c4ccccc4)=CC3=C2C(F)(F)C1(F)F
InChIInChI=1S/C39H28F6N2S2/c40-37(41)33-29-23-31(27-7-3-1-4-8-27)48-35(29,17-11-25-13-19-46-20-14-25)36(18-12-26-15-21-47-22-16-26)30(34(33)38(42,43)39(37,44)45)24-32(49-36)28-9-5-2-6-10-28/h1-10,13-16,19-24H,11-12,17-18H2
InChIKeySTGHDSMLRMROTH-UHFFFAOYSA-N
XLogP10.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-[2-[4-Fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-pyridin-3-ylethyl]pyridine
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1,2-Bis(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 12108137
4-[1,2-Diphenyl-2-(4-pyridinyl)vinyl]pyridine
CID 1203603
Pyridine, 4,4'-((2,2'''',3,3'''',5,5'''',6,6''''-octafluoro(1,1':3',1'':3'',1''':3''',1''''-quinquephenyl)-4,4''''-diyl)bis(methylene))bis-
CID 12158472
4-[2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pyridin-4-ylphenyl)phenyl]pyridine
CID 91552480
4-[[2,3,5,6-Tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]methyl]pyridine
CID 91565091
4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[5-phenyl-2-(2-pyridin-4-ylethynyl)thiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]pyridine
CID 102089211
copper;4-[(1R,2R)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;4-[(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
CID 139130039
4-Phenyl-1-(4-phenylpyridin-1-ium-1-yl)sulfanylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 139132429
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine?
The IUPAC name of 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine (CID 102406618) is 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine.
What is the SMILES notation for 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine?
The canonical SMILES for 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine is FC1(F)C2=C3C=C(c4ccccc4)SC3(CCc3ccncc3)C3(CCc4ccncc4)SC(c4ccccc4)=CC3=C2C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine?
The InChIKey is STGHDSMLRMROTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F6N2S2/c40-37(41)33-29-23-31(27-7-3-1-4-8-27)48-35(29,17-11-25-13-19-46-20-14-25)36(18-12-26-15-21-47-22-16-26)30(34(33)38(42,43)39(37,44)45)24-32(49-36)28-9-5-2-6-10-28/h1-10,13-16,19-24H,11-12,17-18H2.
What are the key properties of 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine?
4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine has a molecular weight of 702.79 g/mol, XLogP of 10.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethyl]pyridine is sourced from PubChem (CID 102406618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).