3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine

C97H111F6N5O3S2 — CID 161111418

IUPAC3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(CCC)cc3)cc2)cn1.CCCCCCCc1ccc(-c2cnc(CCC)cn2)cc1.CCCc1ccc(-c2sc(-c3ccc(CCC)cc3)c(F)c2F)cc1.CCOc1ccc(-c2ccc(C)cc2)nc1F.CCOc1ccc(-c2sc(CC)cc2F)c(F)c1F
InChIInChI=1S/C27H34N2O.C22H22F2S.C20H28N2.C14H13F3OS.C14H14FNO/c1-3-5-6-7-8-9-19-30-27-21-28-26(20-29-27)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23;1-3-5-15-7-11-17(12-8-15)21-19(23)20(24)22(25-21)18-13-9-16(6-4-2)10-14-18;1-3-5-6-7-8-10-17-11-13-18(14-12-17)20-16-21-19(9-4-2)15-22-20;1-3-8-7-10(15)14(19-8)9-5-6-11(18-4-2)13(17)12(9)16;1-3-17-13-9-8-12(16-14(13)15)11-6-4-10(2)5-7-11/h11-18,20-21H,3-10,19H2,1-2H3;7-14H,3-6H2,1-2H3;11-16H,3-10H2,1-2H3;5-7H,3-4H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyUJSXUBAKBRHEQU-UHFFFAOYSA-N
MW1573.11 g/mol
LogP28.77
Rot. Bonds34

About 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine

3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine (PubChem CID 161111418) has the molecular formula C97H111F6N5O3S2 and a molecular weight of 1573.11 g/mol. Its IUPAC name is 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine.

Molecular Properties

Compound Name3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine
PubChem CID161111418
Molecular FormulaC97H111F6N5O3S2
Molecular Weight1573.11 g/mol
Exact Mass1571.80
IUPAC Name3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(CCC)cc3)cc2)cn1.CCCCCCCc1ccc(-c2cnc(CCC)cn2)cc1.CCCc1ccc(-c2sc(-c3ccc(CCC)cc3)c(F)c2F)cc1.CCOc1ccc(-c2ccc(C)cc2)nc1F.CCOc1ccc(-c2sc(CC)cc2F)c(F)c1F
InChIInChI=1S/C27H34N2O.C22H22F2S.C20H28N2.C14H13F3OS.C14H14FNO/c1-3-5-6-7-8-9-19-30-27-21-28-26(20-29-27)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23;1-3-5-15-7-11-17(12-8-15)21-19(23)20(24)22(25-21)18-13-9-16(6-4-2)10-14-18;1-3-5-6-7-8-10-17-11-13-18(14-12-17)20-16-21-19(9-4-2)15-22-20;1-3-8-7-10(15)14(19-8)9-5-6-11(18-4-2)13(17)12(9)16;1-3-17-13-9-8-12(16-14(13)15)11-6-4-10(2)5-7-11/h11-18,20-21H,3-10,19H2,1-2H3;7-14H,3-6H2,1-2H3;11-16H,3-10H2,1-2H3;5-7H,3-4H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyUJSXUBAKBRHEQU-UHFFFAOYSA-N
XLogP28.77
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001573.11
LogP ≤ 528.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine with MolForge

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Related Compounds

2,5-Dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene
CID 159246503
4-[7-[4-[[4-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-phenylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenoxy]methyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-diphenylaniline
CID 177608461
4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(5-phenylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-diphenylaniline
CID 177610051
N-methyl-N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyridin-3-amine
CID 21182845
4-Tert-butyl-2-(cyclohexylmethoxy)pyridine;4-tert-butyl-2-(cyclopentylmethoxy)pyridine;4-tert-butyl-2-[2-(2-fluorophenyl)ethoxy]pyridine;4-tert-butyl-2-[(4-methylphenyl)methoxy]pyridine;4-tert-butyl-2-(2-phenylethyl)pyridine;4-tert-butyl-2-phenylmethoxypyridine;4-tert-butyl-2-(2-thiophen-2-ylethoxy)pyridine
CID 157224629
2-[4-(4-Butylphenyl)phenyl]-5-ethyl-3-fluorothiophene;1-cyclohexyloxy-4-phenylbenzene;3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-ethyl-3,4-difluoro-5-(4-propylphenyl)thiophene;2-fluoro-3-(4-pentylphenyl)-6-(4-propylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine
CID 157291691
2-(5-phenylmethoxy-3-pyridinyl)-N-(4-phenylphenyl)thieno[2,3-c]pyridin-4-amine;N-(4-phenylphenyl)thieno[2,3-c]pyridin-4-amine
CID 157817137
2,5-Bis(4-methylphenyl)-3,4-diphenylthiophene;2,5-bis(4-methylphenyl)-1,1,3,4-tetraphenylsilole;2,5-bis(4-methylphenyl)thiophene;1,1-dimethyl-2,5-bis(4-methylphenyl)-3,4-diphenylsilole;2-[1,1-dimethyl-5-(5-methyl-2-pyridinyl)-3,4-diphenylsilol-2-yl]-5-methylpyridine;2-methyl-6-[6-methyl-4-(4-methylphenyl)-2-pyridinyl]-4-(4-methylphenyl)pyridine;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 158347545
1,3-Bis(4-propan-2-ylphenyl)benzene;1,4-bis(4-propan-2-ylphenyl)benzene;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)naphthalene;1,5-di(propan-2-yl)naphthalene;2,6-di(propan-2-yl)naphthalene;2,5-di(propan-2-yl)pyridine;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;1-propan-2-yl-4-propan-2-yloxybenzene;5-propan-2-yl-2-(4-propan-2-ylphenoxy)pyridine;1-propan-2-yl-4-(4-propan-2-ylphenyl)benzene;1,2,4,5-tetrafluoro-3,6-di(propan-2-yl)benzene
CID 158729742
4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-diethylaniline;4-(4-octoxyphenyl)-2,6-dipyridin-2-ylpyridine;4-(4-octoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine;4-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyridine
CID 161464490
3-fluoro-N-methyl-4-(4-phenylphenoxy)aniline;6-[4-(4-fluorophenyl)phenoxy]pyridin-3-amine;3-fluoro-4-(4-pyridin-2-ylphenoxy)aniline;3-fluoro-4-(4-pyridin-3-ylphenoxy)aniline;N-methyl-6-(4-phenylphenoxy)pyridin-3-amine;6-[(6-phenyl-3-pyridinyl)oxy]pyridin-3-amine;6-[4-(1,3-thiazol-5-yl)phenoxy]pyridin-3-amine
CID 164954485
3-Ethyl-6-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-2-methylpyridine;5-ethyl-2-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-methylpyridine;5-[4-[(5-ethyl-2-pyridinyl)oxy]phenyl]-1,3-thiazole;4-[[4-(4-fluorophenyl)phenyl]methyl]aniline;6-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-2-methylpyridin-3-amine;6-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-methylpyridin-3-amine;2-methyl-6-[3-methyl-4-(2-methylphenyl)phenoxy]pyridin-3-amine;2-methyl-6-[(6-phenyl-3-pyridinyl)oxy]pyridin-3-amine;4-methyl-6-[(6-phenyl-3-pyridinyl)oxy]pyridin-3-amine
CID 165067282

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine?
The IUPAC name of 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine (CID 161111418) is 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine.
What is the SMILES notation for 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine?
The canonical SMILES for 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine is CCCCCCCCOc1cnc(-c2ccc(-c3ccc(CCC)cc3)cc2)cn1.CCCCCCCc1ccc(-c2cnc(CCC)cn2)cc1.CCCc1ccc(-c2sc(-c3ccc(CCC)cc3)c(F)c2F)cc1.CCOc1ccc(-c2ccc(C)cc2)nc1F.CCOc1ccc(-c2sc(CC)cc2F)c(F)c1F.
What is the InChIKey of 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine?
The InChIKey is UJSXUBAKBRHEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O.C22H22F2S.C20H28N2.C14H13F3OS.C14H14FNO/c1-3-5-6-7-8-9-19-30-27-21-28-26(20-29-27)25-17-15-24(16-18-25)23-13-11-22(10-4-2)12-14-23;1-3-5-15-7-11-17(12-8-15)21-19(23)20(24)22(25-21)18-13-9-16(6-4-2)10-14-18;1-3-5-6-7-8-10-17-11-13-18(14-12-17)20-16-21-19(9-4-2)15-22-20;1-3-8-7-10(15)14(19-8)9-5-6-11(18-4-2)13(17)12(9)16;1-3-17-13-9-8-12(16-14(13)15)11-6-4-10(2)5-7-11/h11-18,20-21H,3-10,19H2,1-2H3;7-14H,3-6H2,1-2H3;11-16H,3-10H2,1-2H3;5-7H,3-4H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine?
3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine has a molecular weight of 1573.11 g/mol, XLogP of 28.77, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2,5-bis(4-propylphenyl)thiophene;2-(4-ethoxy-2,3-difluorophenyl)-5-ethyl-3-fluorothiophene;3-ethoxy-2-fluoro-6-(4-methylphenyl)pyridine;2-(4-heptylphenyl)-5-propylpyrazine;2-octoxy-5-[4-(4-propylphenyl)phenyl]pyrazine is sourced from PubChem (CID 161111418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).