(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C42H26F18N2O4S2 — CID 122205063

IUPAC(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)cc3)s2)s1)C(=O)O
InChIInChI=1S/C42H26F18N2O4S2/c43-35(44,37(47,48)39(51,52)41(55,56)57)17-19-65-28-9-5-26(6-10-28)62(27-7-11-29(12-8-27)66-20-18-36(45,46)38(49,50)40(53,54)42(58,59)60)25-3-1-23(2-4-25)31-15-16-33(68-31)32-14-13-30(67-32)21-24(22-61)34(63)64/h1-16,21H,17-20H2,(H,63,64)/b24-21+
InChIKeyZULUVBKTCRTPGV-DARPEHSRSA-N
MW1028.78 g/mol
LogP15.08
Rot. Bonds19

About (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 122205063) has the molecular formula C42H26F18N2O4S2 and a molecular weight of 1028.78 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID122205063
Molecular FormulaC42H26F18N2O4S2
Molecular Weight1028.78 g/mol
Exact Mass1028.10
IUPAC Name(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)cc3)s2)s1)C(=O)O
InChIInChI=1S/C42H26F18N2O4S2/c43-35(44,37(47,48)39(51,52)41(55,56)57)17-19-65-28-9-5-26(6-10-28)62(27-7-11-29(12-8-27)66-20-18-36(45,46)38(49,50)40(53,54)42(58,59)60)25-3-1-23(2-4-25)31-15-16-33(68-31)32-14-13-30(67-32)21-24(22-61)34(63)64/h1-16,21H,17-20H2,(H,63,64)/b24-21+
InChIKeyZULUVBKTCRTPGV-DARPEHSRSA-N
XLogP15.08
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.78
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

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CID 59253738
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(Z)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]selenophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 177411491
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702234
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 139260615
(Z)-3-[5-[5-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-2-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-1-hexylimidazol-4-yl]thiophen-3-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838913
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
(Z)-3-[5-[2,3-bis(4-octoxyphenyl)-8-[4-(N-phenylanilino)phenyl]quinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177412634
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102038732

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 122205063) is (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)c4ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4)cc3)s2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZULUVBKTCRTPGV-DARPEHSRSA-N. The full InChI is InChI=1S/C42H26F18N2O4S2/c43-35(44,37(47,48)39(51,52)41(55,56)57)17-19-65-28-9-5-26(6-10-28)62(27-7-11-29(12-8-27)66-20-18-36(45,46)38(49,50)40(53,54)42(58,59)60)25-3-1-23(2-4-25)31-15-16-33(68-31)32-14-13-30(67-32)21-24(22-61)34(63)64/h1-16,21H,17-20H2,(H,63,64)/b24-21+.
What are the key properties of (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 1028.78 g/mol, XLogP of 15.08, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-N-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]anilino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 122205063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).