5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol

C37H32F6N2O2S — CID 139246227

IUPAC5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/Cc2ccc(-c3cc(C4=C(c5c(C)oc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)c(O)c1
InChIInChI=1S/C37H32F6N2O2S/c1-5-45(6-2)26-16-15-25(29(46)17-26)20-44-19-23-11-13-24(14-12-23)31-18-28(22(4)48-31)33-34(36(40,41)37(42,43)35(33,38)39)32-21(3)47-30-10-8-7-9-27(30)32/h7-18,20,46H,5-6,19H2,1-4H3/b44-20+
InChIKeyTXFTZKIYRFFFGO-JTDVPQLKSA-N
MW682.73 g/mol
LogP10.78
Rot. Bonds9

About 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol

5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol (PubChem CID 139246227) has the molecular formula C37H32F6N2O2S and a molecular weight of 682.73 g/mol. Its IUPAC name is 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol
PubChem CID139246227
Molecular FormulaC37H32F6N2O2S
Molecular Weight682.73 g/mol
Exact Mass682.21
IUPAC Name5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/Cc2ccc(-c3cc(C4=C(c5c(C)oc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)c(O)c1
InChIInChI=1S/C37H32F6N2O2S/c1-5-45(6-2)26-16-15-25(29(46)17-26)20-44-19-23-11-13-24(14-12-23)31-18-28(22(4)48-31)33-34(36(40,41)37(42,43)35(33,38)39)32-21(3)47-30-10-8-7-9-27(30)32/h7-18,20,46H,5-6,19H2,1-4H3/b44-20+
InChIKeyTXFTZKIYRFFFGO-JTDVPQLKSA-N
XLogP10.78
TPSA48.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(2-ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
5-(diethylamino)-2-[(3,4,5-trimethoxyphenyl)methyliminomethyl]phenol
CID 135710898
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135710875
5-(diethylamino)-2-[2-(dimethylamino)ethyliminomethyl]phenol
CID 136879981
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-[2-(4-nitrophenyl)ethynyl]-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
CID 169490679
N,N-diethyl-4-[5-methyl-4-[2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]aniline
CID 102252305
2-[(4-methylphenyl)methyliminomethyl]phenol
CID 135657309
5-(diethylamino)-2-[(2,4,6-trimethylphenyl)iminomethyl]phenol
CID 830890
5-(diethylamino)-2-[[(4-methylphenyl)hydrazinylidene]methyl]phenol
CID 4646676
2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran
CID 102089406
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
CID 3122939

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol (CID 139246227) is 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol is CCN(CC)c1ccc(/C=N/Cc2ccc(-c3cc(C4=C(c5c(C)oc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol?
The InChIKey is TXFTZKIYRFFFGO-JTDVPQLKSA-N. The full InChI is InChI=1S/C37H32F6N2O2S/c1-5-45(6-2)26-16-15-25(29(46)17-26)20-44-19-23-11-13-24(14-12-23)31-18-28(22(4)48-31)33-34(36(40,41)37(42,43)35(33,38)39)32-21(3)47-30-10-8-7-9-27(30)32/h7-18,20,46H,5-6,19H2,1-4H3/b44-20+.
What are the key properties of 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol?
5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol has a molecular weight of 682.73 g/mol, XLogP of 10.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyliminomethyl]phenol is sourced from PubChem (CID 139246227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).