(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid

C74H113NO2S4 — CID 102033609

IUPAC(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCc1csc(/C=C/c2sc(/C=C/c3sc(/C=C/c4sc(/C=C(\C#N)C(=O)O)c(CCCCCC)c4CCCCCC)c(CCCCCC)c3CCCCCC)c(CCCCCC)c2CCCCCC)c1CCCCCC
InChIInChI=1S/C74H113NO2S4/c1-9-17-25-33-41-58-57-78-67(60(58)42-34-26-18-10-2)49-50-68-61(43-35-27-19-11-3)62(44-36-28-20-12-4)69(79-68)51-52-70-63(45-37-29-21-13-5)64(46-38-30-22-14-6)71(80-70)53-54-72-65(47-39-31-23-15-7)66(48-40-32-24-16-8)73(81-72)55-59(56-75)74(76)77/h49-55,57H,9-48H2,1-8H3,(H,76,77)/b50-49+,52-51+,54-53+,59-55+
InChIKeyCJBCFNFVXLNOMO-HXKKKRSRSA-N
MW1176.99 g/mol
LogP25.42
Rot. Bonds48

About (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid (PubChem CID 102033609) has the molecular formula C74H113NO2S4 and a molecular weight of 1176.99 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid
PubChem CID102033609
Molecular FormulaC74H113NO2S4
Molecular Weight1176.99 g/mol
Exact Mass1175.77
IUPAC Name(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCc1csc(/C=C/c2sc(/C=C/c3sc(/C=C/c4sc(/C=C(\C#N)C(=O)O)c(CCCCCC)c4CCCCCC)c(CCCCCC)c3CCCCCC)c(CCCCCC)c2CCCCCC)c1CCCCCC
InChIInChI=1S/C74H113NO2S4/c1-9-17-25-33-41-58-57-78-67(60(58)42-34-26-18-10-2)49-50-68-61(43-35-27-19-11-3)62(44-36-28-20-12-4)69(79-68)51-52-70-63(45-37-29-21-13-5)64(46-38-30-22-14-6)71(80-70)53-54-72-65(47-39-31-23-15-7)66(48-40-32-24-16-8)73(81-72)55-59(56-75)74(76)77/h49-55,57H,9-48H2,1-8H3,(H,76,77)/b50-49+,52-51+,54-53+,59-55+
InChIKeyCJBCFNFVXLNOMO-HXKKKRSRSA-N
XLogP25.42
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.99
LogP ≤ 525.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
CID 100947232
4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557184
(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102431139
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
(E)-2-cyano-3-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196907
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
CID 67307124
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
(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
(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
CID 118530785
(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 177487030
(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 102100552

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid (CID 102033609) is (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid is CCCCCCc1csc(/C=C/c2sc(/C=C/c3sc(/C=C/c4sc(/C=C(\C#N)C(=O)O)c(CCCCCC)c4CCCCCC)c(CCCCCC)c3CCCCCC)c(CCCCCC)c2CCCCCC)c1CCCCCC.
What is the InChIKey of (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is CJBCFNFVXLNOMO-HXKKKRSRSA-N. The full InChI is InChI=1S/C74H113NO2S4/c1-9-17-25-33-41-58-57-78-67(60(58)42-34-26-18-10-2)49-50-68-61(43-35-27-19-11-3)62(44-36-28-20-12-4)69(79-68)51-52-70-63(45-37-29-21-13-5)64(46-38-30-22-14-6)71(80-70)53-54-72-65(47-39-31-23-15-7)66(48-40-32-24-16-8)73(81-72)55-59(56-75)74(76)77/h49-55,57H,9-48H2,1-8H3,(H,76,77)/b50-49+,52-51+,54-53+,59-55+.
What are the key properties of (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 1176.99 g/mol, XLogP of 25.42, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(E)-2-[5-[(E)-2-[5-[(E)-2-(3,4-dihexylthiophen-2-yl)ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]ethenyl]-3,4-dihexylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102033609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).