2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane

C56H64F13NO2S3 — CID 161437100

IUPAC2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCCCCCCOc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)s4)s3)cc2)c2ccc(OCCCCCCCC)cc2C)c(C)c1.FC(F)(F)F
InChIInChI=1S/C49H59NO2S3.C6H5F9.CF4/c1-6-8-10-12-14-16-32-51-41-23-25-43(36(3)34-41)50(44-26-24-42(35-37(44)4)52-33-17-15-13-11-9-7-2)40-21-19-39(20-22-40)45-28-29-48(54-45)49-31-30-47(55-49)46-27-18-38(5)53-46;1-2(7)4(10,11)6(14,15)5(12,13)3(8)9;2-1(3,4)5/h18-31,34-35H,6-17,32-33H2,1-5H3;2-3H,1H3;
InChIKeyVYUDIFQFOSFSQB-UHFFFAOYSA-N
MW1126.31 g/mol
LogP21.74
Rot. Bonds26

About 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane

2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane (PubChem CID 161437100) has the molecular formula C56H64F13NO2S3 and a molecular weight of 1126.31 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane
PubChem CID161437100
Molecular FormulaC56H64F13NO2S3
Molecular Weight1126.31 g/mol
Exact Mass1125.39
IUPAC Name2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCCCCCCOc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)s4)s3)cc2)c2ccc(OCCCCCCCC)cc2C)c(C)c1.FC(F)(F)F
InChIInChI=1S/C49H59NO2S3.C6H5F9.CF4/c1-6-8-10-12-14-16-32-51-41-23-25-43(36(3)34-41)50(44-26-24-42(35-37(44)4)52-33-17-15-13-11-9-7-2)40-21-19-39(20-22-40)45-28-29-48(54-45)49-31-30-47(55-49)46-27-18-38(5)53-46;1-2(7)4(10,11)6(14,15)5(12,13)3(8)9;2-1(3,4)5/h18-31,34-35H,6-17,32-33H2,1-5H3;2-3H,1H3;
InChIKeyVYUDIFQFOSFSQB-UHFFFAOYSA-N
XLogP21.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.31
LogP ≤ 521.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[5-[(E)-2-[(5Z)-4-isocyano-2,2-dimethyl-5-[1-(trifluoromethylsulfonyl)ethylidene]furan-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 58619326
1-Methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole
CID 71034317
[(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate
CID 118283093
N,N-bis(4-propoxyphenyl)-4-[2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]-4,5-bis[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134463566
N,N-bis[4-(3,3,3-trifluoropropoxy)phenyl]-4-[2,4,5-tris[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134467274
4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 140502479
2,3,5,6-tetrafluoro-4-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenol
CID 141704101
4-[4-[2-[5-[4-(dimethylamino)phenyl]-2-methoxythiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxythiophen-2-yl]-N,N-dimethylaniline
CID 143286617
N-[2-ethyl-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]-N-methylpropanamide
CID 143575367
(Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600394
[(E)-1-cyano-2-[5-[4-[4-[2-[(E)-2-cyano-2-hydroxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate;formaldehyde
CID 157481583
N-(4-butan-2-ylphenyl)-4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline;4-(4-hexyl-5-methylthiophen-2-yl)-N-[4-(4-hexyl-5-methylthiophen-2-yl)phenyl]-N-phenylaniline;N-(4-methoxyphenyl)-4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]-N-phenylaniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 159506969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane?
The IUPAC name of 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane (CID 161437100) is 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane.
What is the SMILES notation for 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane?
The canonical SMILES for 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCCCCCCOc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)s4)s3)cc2)c2ccc(OCCCCCCCC)cc2C)c(C)c1.FC(F)(F)F.
What is the InChIKey of 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane?
The InChIKey is VYUDIFQFOSFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59NO2S3.C6H5F9.CF4/c1-6-8-10-12-14-16-32-51-41-23-25-43(36(3)34-41)50(44-26-24-42(35-37(44)4)52-33-17-15-13-11-9-7-2)40-21-19-39(20-22-40)45-28-29-48(54-45)49-31-30-47(55-49)46-27-18-38(5)53-46;1-2(7)4(10,11)6(14,15)5(12,13)3(8)9;2-1(3,4)5/h18-31,34-35H,6-17,32-33H2,1-5H3;2-3H,1H3;.
What are the key properties of 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane?
2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane has a molecular weight of 1126.31 g/mol, XLogP of 21.74, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane is sourced from PubChem (CID 161437100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).