(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C44H14N8S8 — CID 140697466

IUPAC(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]C(=Cc1ccc(-c2sc3cc(-c4ccc(/C=C(/C#N)[N+]#[C-])s4)sc3c2-c2c(-c3ccc(/C=C(/C#N)[N+]#[C-])s3)sc3cc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)sc23)s1)[N+]#[C-]
InChIInChI=1S/C44H14N8S8/c1-48-23(20-45)14-26-6-10-30(53-26)34-18-36-43(57-34)39(41(59-36)32-12-8-28(55-32)16-25(22-47)50-3)40-42(33-13-9-29(56-33)17-38(51-4)52-5)60-37-19-35(58-44(37)40)31-11-7-27(54-31)15-24(21-46)49-2/h6-19H/b23-14+,24-15-,25-16-
InChIKeyWOWMSGGFONOZCD-RPKAGKGOSA-N
MW911.19 g/mol
LogP16.31
Rot. Bonds9

About (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 140697466) has the molecular formula C44H14N8S8 and a molecular weight of 911.19 g/mol. Its IUPAC name is (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID140697466
Molecular FormulaC44H14N8S8
Molecular Weight911.19 g/mol
Exact Mass909.91
IUPAC Name(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]C(=Cc1ccc(-c2sc3cc(-c4ccc(/C=C(/C#N)[N+]#[C-])s4)sc3c2-c2c(-c3ccc(/C=C(/C#N)[N+]#[C-])s3)sc3cc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)sc23)s1)[N+]#[C-]
InChIInChI=1S/C44H14N8S8/c1-48-23(20-45)14-26-6-10-30(53-26)34-18-36-43(57-34)39(41(59-36)32-12-8-28(55-32)16-25(22-47)50-3)40-42(33-13-9-29(56-33)17-38(51-4)52-5)60-37-19-35(58-44(37)40)31-11-7-27(54-31)15-24(21-46)49-2/h6-19H/b23-14+,24-15-,25-16-
InChIKeyWOWMSGGFONOZCD-RPKAGKGOSA-N
XLogP16.31
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.19
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 140697466) is (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]C(=Cc1ccc(-c2sc3cc(-c4ccc(/C=C(/C#N)[N+]#[C-])s4)sc3c2-c2c(-c3ccc(/C=C(/C#N)[N+]#[C-])s3)sc3cc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)sc23)s1)[N+]#[C-].
What is the InChIKey of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is WOWMSGGFONOZCD-RPKAGKGOSA-N. The full InChI is InChI=1S/C44H14N8S8/c1-48-23(20-45)14-26-6-10-30(53-26)34-18-36-43(57-34)39(41(59-36)32-12-8-28(55-32)16-25(22-47)50-3)40-42(33-13-9-29(56-33)17-38(51-4)52-5)60-37-19-35(58-44(37)40)31-11-7-27(54-31)15-24(21-46)49-2/h6-19H/b23-14+,24-15-,25-16-.
What are the key properties of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 911.19 g/mol, XLogP of 16.31, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-6-[2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-5-[5-(2,2-diisocyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 140697466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).