(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid

C50H50N2O4S2 — CID 177424882

IUPAC(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
SMILESCCCCCCC1(CCCCCC)c2cc(-c3sc(/C=C(/C#N)C(=O)O)c4sc(C(=O)OCC)cc34)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C50H50N2O4S2/c1-4-7-9-17-27-50(28-18-10-8-5-2)42-29-34(46-41-32-45(49(55)56-6-3)58-47(41)44(57-46)30-35(33-51)48(53)54)23-25-39(42)40-26-24-38(31-43(40)50)52(36-19-13-11-14-20-36)37-21-15-12-16-22-37/h11-16,19-26,29-32H,4-10,17-18,27-28H2,1-3H3,(H,53,54)/b35-30-
InChIKeyZIKTVFPMZKVZRJ-GXVXDJONSA-N
MW807.09 g/mol
LogP14.48
Rot. Bonds18

About (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid (PubChem CID 177424882) has the molecular formula C50H50N2O4S2 and a molecular weight of 807.09 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
PubChem CID177424882
Molecular FormulaC50H50N2O4S2
Molecular Weight807.09 g/mol
Exact Mass806.32
IUPAC Name(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
SMILESCCCCCCC1(CCCCCC)c2cc(-c3sc(/C=C(/C#N)C(=O)O)c4sc(C(=O)OCC)cc34)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C50H50N2O4S2/c1-4-7-9-17-27-50(28-18-10-8-5-2)42-29-34(46-41-32-45(49(55)56-6-3)58-47(41)44(57-46)30-35(33-51)48(53)54)23-25-39(42)40-26-24-38(31-43(40)50)52(36-19-13-11-14-20-36)37-21-15-12-16-22-37/h11-16,19-26,29-32H,4-10,17-18,27-28H2,1-3H3,(H,53,54)/b35-30-
InChIKeyZIKTVFPMZKVZRJ-GXVXDJONSA-N
XLogP14.48
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.09
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid with MolForge

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Related Compounds

diethyl 2-amino-5-[(E)-[4-(N-[7-(N-[4-[(E)-[5-amino-3,4-bis(ethoxycarbonyl)thiophen-2-yl]iminomethyl]phenyl]anilino)-9,9-dihexylfluoren-2-yl]anilino)phenyl]methylideneamino]thiophene-3,4-dicarboxylate
CID 177416963
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
CID 134460992
(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
(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 102487754
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
CID 102429955
ethyl 3-(N-[4-[4-[N-(3-ethoxycarbonylphenyl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)anilino]phenyl]phenyl]-4-methylanilino)benzoate;vanadium
CID 157127023
(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 118082052
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 70988880

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid (CID 177424882) is (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid is CCCCCCC1(CCCCCC)c2cc(-c3sc(/C=C(/C#N)C(=O)O)c4sc(C(=O)OCC)cc34)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid?
The InChIKey is ZIKTVFPMZKVZRJ-GXVXDJONSA-N. The full InChI is InChI=1S/C50H50N2O4S2/c1-4-7-9-17-27-50(28-18-10-8-5-2)42-29-34(46-41-32-45(49(55)56-6-3)58-47(41)44(57-46)30-35(33-51)48(53)54)23-25-39(42)40-26-24-38(31-43(40)50)52(36-19-13-11-14-20-36)37-21-15-12-16-22-37/h11-16,19-26,29-32H,4-10,17-18,27-28H2,1-3H3,(H,53,54)/b35-30-.
What are the key properties of (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid has a molecular weight of 807.09 g/mol, XLogP of 14.48, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid is sourced from PubChem (CID 177424882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).