(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

C36H36N4S4 — CID 169051814

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(CCCCCCC)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1CCCCCCC
InChIInChI=1S/C36H36N4S4/c1-5-7-9-11-13-15-25-17-31(41-29(25)19-27(23-37)39-3)33-21-35-36(43-33)22-34(44-35)32-18-26(16-14-12-10-8-6-2)30(42-32)20-28(24-38)40-4/h17-22H,5-16H2,1-2H3/b27-19-,28-20+
InChIKeyCMVUKVWUGHUDMR-RIRMOVKSSA-N
MW652.98 g/mol
LogP13.01
Rot. Bonds16

About (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

(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 (PubChem CID 169051814) has the molecular formula C36H36N4S4 and a molecular weight of 652.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169051814
Molecular FormulaC36H36N4S4
Molecular Weight652.98 g/mol
Exact Mass652.18
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(CCCCCCC)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1CCCCCCC
InChIInChI=1S/C36H36N4S4/c1-5-7-9-11-13-15-25-17-31(41-29(25)19-27(23-37)39-3)33-21-35-36(43-33)22-34(44-35)32-18-26(16-14-12-10-8-6-2)30(42-32)20-28(24-38)40-4/h17-22H,5-16H2,1-2H3/b27-19-,28-20+
InChIKeyCMVUKVWUGHUDMR-RIRMOVKSSA-N
XLogP13.01
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.98
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-(2-propylpentyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-(2-propylpentyl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051757
(Z)-3-[5-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptan-4-ylthiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]-3-hexan-3-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051743
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051753
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948
(Z)-3-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-6-(2-ethylhexyl)thieno[3,2-b]thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051786
(Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051820
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
CID 153310590
2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
CID 122449623
(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153430179
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 166042343
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(CCCCCCC)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1CCCCCCC.
What is the InChIKey of (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?
The InChIKey is CMVUKVWUGHUDMR-RIRMOVKSSA-N. The full InChI is InChI=1S/C36H36N4S4/c1-5-7-9-11-13-15-25-17-31(41-29(25)19-27(23-37)39-3)33-21-35-36(43-33)22-34(44-35)32-18-26(16-14-12-10-8-6-2)30(42-32)20-28(24-38)40-4/h17-22H,5-16H2,1-2H3/b27-19-,28-20+.
What are the key properties of (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?
(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 has a molecular weight of 652.98 g/mol, XLogP of 13.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169051814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).