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

C39H20F6N2S2 — CID 102406616

IUPAC4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine
SMILESFC1(F)C2=C3C=C(c4ccccc4)SC3(C#Cc3ccncc3)C3(C#Cc4ccncc4)SC(c4ccccc4)=CC3=C2C(F)(F)C1(F)F
InChIInChI=1S/C39H20F6N2S2/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
InChIKeyKXBTUCFPBJKKNA-UHFFFAOYSA-N
MW694.73 g/mol
LogP9.46
Rot. Bonds2

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

4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine (PubChem CID 102406616) has the molecular formula C39H20F6N2S2 and a molecular weight of 694.73 g/mol. Its IUPAC name is 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine
PubChem CID102406616
Molecular FormulaC39H20F6N2S2
Molecular Weight694.73 g/mol
Exact Mass694.10
IUPAC Name4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine
SMILESFC1(F)C2=C3C=C(c4ccccc4)SC3(C#Cc3ccncc3)C3(C#Cc4ccncc4)SC(c4ccccc4)=CC3=C2C(F)(F)C1(F)F
InChIInChI=1S/C39H20F6N2S2/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
InChIKeyKXBTUCFPBJKKNA-UHFFFAOYSA-N
XLogP9.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-[2-[3-[3,3,4,4,5,5-Hexafluoro-2-[2-[2-(1-methylpyridin-1-ium-4-yl)ethynyl]-5-phenylthiophen-3-yl]cyclopenten-1-yl]-5-phenylthiophen-2-yl]ethynyl]-1-methylpyridin-1-ium dihexafluorophosphate
CID 139038694
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
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
3,3'-(Hexafluorocyclopentane-1,2-diylidene)-2,2'-bi[2,3-dihydro-2-methyl-5-(1-methylpyridinium-4-yl)thiophene]
CID 59449828
1-Methyl-4-[8,9,10-trifluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridin-1-ium
CID 60074150
9,13-Bis[3,5-bis(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 117845059
9,13-Bis(2,6-difluorophenyl)-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 117845060
9,13-Bis[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 121384543
9-(3,5-Dimethylphenyl)-13-[3-methyl-5-(trifluoromethyl)phenyl]-11-thia-4,18-diazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1,3(8),4,6,9,12,14(19),15,17-nonaene
CID 134185494

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-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine?
The IUPAC name of 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine (CID 102406616) is 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine is FC1(F)C2=C3C=C(c4ccccc4)SC3(C#Cc3ccncc3)C3(C#Cc4ccncc4)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-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine?
The InChIKey is KXBTUCFPBJKKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F6N2S2/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.
What are the key properties of 4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine?
4-[2-[8,8,9,9,10,10-hexafluoro-4,14-diphenyl-2-(2-pyridin-4-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine has a molecular weight of 694.73 g/mol, XLogP of 9.46, 2 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-ylethynyl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-1-yl]ethynyl]pyridine is sourced from PubChem (CID 102406616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).