deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane

C52H70FNOS6 — CID 158053799

IUPACdeuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane
SMILESC.CCCCCCc1c(-c2cccs2)sc(-c2ccc(C#N)s2)c1CCCCCC.CCCCCCc1c(-c2cccs2)sc(-c2ccc(C=O)s2)c1CCCCCC.[2H]CF
InChIInChI=1S/C25H31NS3.C25H32OS3.CH3F.CH4/c2*1-3-5-7-9-12-20-21(13-10-8-6-4-2)25(23-16-15-19(18-26)28-23)29-24(20)22-14-11-17-27-22;1-2;/h11,14-17H,3-10,12-13H2,1-2H3;11,14-18H,3-10,12-13H2,1-2H3;1H3;1H4/i;;1D;
InChIKeyFJUIUAVFASYWMH-XZVVQQHRSA-N
MW937.54 g/mol
LogP19.81
Rot. Bonds25

About deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane

deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane (PubChem CID 158053799) has the molecular formula C52H70FNOS6 and a molecular weight of 937.54 g/mol. Its IUPAC name is deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane.

Molecular Properties

Compound Namedeuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane
PubChem CID158053799
Molecular FormulaC52H70FNOS6
Molecular Weight937.54 g/mol
Exact Mass936.38
IUPAC Namedeuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane
SMILESC.CCCCCCc1c(-c2cccs2)sc(-c2ccc(C#N)s2)c1CCCCCC.CCCCCCc1c(-c2cccs2)sc(-c2ccc(C=O)s2)c1CCCCCC.[2H]CF
InChIInChI=1S/C25H31NS3.C25H32OS3.CH3F.CH4/c2*1-3-5-7-9-12-20-21(13-10-8-6-4-2)25(23-16-15-19(18-26)28-23)29-24(20)22-14-11-17-27-22;1-2;/h11,14-17H,3-10,12-13H2,1-2H3;11,14-18H,3-10,12-13H2,1-2H3;1H3;1H4/i;;1D;
InChIKeyFJUIUAVFASYWMH-XZVVQQHRSA-N
XLogP19.81
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.54
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane with MolForge

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Related Compounds

2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
5,9-dihexyl-4-[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]-10-thiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 90313177
(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102525009
5-thiophen-2-ylthiophene-2-carbonitrile
CID 2739839
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
5-(1,3,4,5-tetraoctyl-8-thiophen-2-ylindeno[1,2-b]fluoren-2-yl)thiophene-2-carbaldehyde
CID 175535854
3-amino-4-propyl-5-thiophen-2-ylthiophene-2-carbonitrile
CID 79412369
3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
5-(2-ethyl-4-thiophen-2-ylphenyl)thiophene-2-carbaldehyde
CID 141257882
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane?
The IUPAC name of deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane (CID 158053799) is deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane.
What is the SMILES notation for deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane?
The canonical SMILES for deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane is C.CCCCCCc1c(-c2cccs2)sc(-c2ccc(C#N)s2)c1CCCCCC.CCCCCCc1c(-c2cccs2)sc(-c2ccc(C=O)s2)c1CCCCCC.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane?
The InChIKey is FJUIUAVFASYWMH-XZVVQQHRSA-N. The full InChI is InChI=1S/C25H31NS3.C25H32OS3.CH3F.CH4/c2*1-3-5-7-9-12-20-21(13-10-8-6-4-2)25(23-16-15-19(18-26)28-23)29-24(20)22-14-11-17-27-22;1-2;/h11,14-17H,3-10,12-13H2,1-2H3;11,14-18H,3-10,12-13H2,1-2H3;1H3;1H4/i;;1D;.
What are the key properties of deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane?
deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane has a molecular weight of 937.54 g/mol, XLogP of 19.81, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde;5-(3,4-dihexyl-5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonitrile;methane is sourced from PubChem (CID 158053799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).