[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate

C48H37N3O2S5 — CID 158300668

IUPAC[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate
SMILES[C-]#[N+]/C(C)=C\c1cc2sc(-c3ccc(N(c4ccc(-c5ccc(CCCCCC)s5)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)cc3)cc2s1
InChIInChI=1S/C48H37N3O2S5/c1-4-5-6-7-8-39-21-22-42(54-39)32-9-15-35(16-10-32)51(36-17-11-33(12-18-36)43-27-47-45(57-43)25-40(55-47)23-31(2)50-3)37-19-13-34(14-20-37)44-28-48-46(58-44)26-41(56-48)24-38(29-49)53-30-52/h9-28,30H,4-8H2,1-2H3/b31-23-,38-24+
InChIKeyGMLOKMPIAIQGNP-FTBONVKGSA-N
MW848.18 g/mol
LogP16.21
Rot. Bonds15

About [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate

[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate (PubChem CID 158300668) has the molecular formula C48H37N3O2S5 and a molecular weight of 848.18 g/mol. Its IUPAC name is [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate.

Molecular Properties

Compound Name[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate
PubChem CID158300668
Molecular FormulaC48H37N3O2S5
Molecular Weight848.18 g/mol
Exact Mass847.15
IUPAC Name[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate
SMILES[C-]#[N+]/C(C)=C\c1cc2sc(-c3ccc(N(c4ccc(-c5ccc(CCCCCC)s5)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)cc3)cc2s1
InChIInChI=1S/C48H37N3O2S5/c1-4-5-6-7-8-39-21-22-42(54-39)32-9-15-35(16-10-32)51(36-17-11-33(12-18-36)43-27-47-45(57-43)25-40(55-47)23-31(2)50-3)37-19-13-34(14-20-37)44-28-48-46(58-44)26-41(56-48)24-38(29-49)53-30-52/h9-28,30H,4-8H2,1-2H3/b31-23-,38-24+
InChIKeyGMLOKMPIAIQGNP-FTBONVKGSA-N
XLogP16.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.18
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
[(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
2-[[5-[4-(N-phenylanilino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 171922430
(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123219950
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
(Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160582920
(E)-3-[5-[4-(N-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 118286538
N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538
(Z)-2-[4-(5-hexylthiophen-2-yl)phenyl]-3-pyridin-4-ylprop-2-enenitrile
CID 102125978
4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
CID 102383573
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-heptylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051814

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate?
The IUPAC name of [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate (CID 158300668) is [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate.
What is the SMILES notation for [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate?
The canonical SMILES for [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate is [C-]#[N+]/C(C)=C\c1cc2sc(-c3ccc(N(c4ccc(-c5ccc(CCCCCC)s5)cc4)c4ccc(-c5cc6sc(/C=C(\C#N)OC=O)cc6s5)cc4)cc3)cc2s1.
What is the InChIKey of [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate?
The InChIKey is GMLOKMPIAIQGNP-FTBONVKGSA-N. The full InChI is InChI=1S/C48H37N3O2S5/c1-4-5-6-7-8-39-21-22-42(54-39)32-9-15-35(16-10-32)51(36-17-11-33(12-18-36)43-27-47-45(57-43)25-40(55-47)23-31(2)50-3)37-19-13-34(14-20-37)44-28-48-46(58-44)26-41(56-48)24-38(29-49)53-30-52/h9-28,30H,4-8H2,1-2H3/b31-23-,38-24+.
What are the key properties of [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate?
[(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate has a molecular weight of 848.18 g/mol, XLogP of 16.21, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyano-2-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-[2-[(Z)-2-isocyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]ethenyl] formate is sourced from PubChem (CID 158300668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).