(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile

C36H38N4S2 — CID 123285719

IUPAC(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc2c(c/c(=C(/C#N)[N+]#[C-])c3cc(CCCCCCCC)sc32)c2sc(CCCCCCCC)cc12
InChIInChI=1S/C36H38N4S2/c1-5-7-9-11-13-15-17-25-19-29-27(33(23-37)39-3)21-32-31(35(29)41-25)22-28(34(24-38)40-4)30-20-26(42-36(30)32)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-2H3/b33-27-,34-28+
InChIKeyNOVWXKDOKYYLHE-DENOHBPFSA-N
MW590.86 g/mol
LogP10.18
Rot. Bonds14

About (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile (PubChem CID 123285719) has the molecular formula C36H38N4S2 and a molecular weight of 590.86 g/mol. Its IUPAC name is (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
PubChem CID123285719
Molecular FormulaC36H38N4S2
Molecular Weight590.86 g/mol
Exact Mass590.25
IUPAC Name(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc2c(c/c(=C(/C#N)[N+]#[C-])c3cc(CCCCCCCC)sc32)c2sc(CCCCCCCC)cc12
InChIInChI=1S/C36H38N4S2/c1-5-7-9-11-13-15-17-25-19-29-27(33(23-37)39-3)21-32-31(35(29)41-25)22-28(34(24-38)40-4)30-20-26(42-36(30)32)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-2H3/b33-27-,34-28+
InChIKeyNOVWXKDOKYYLHE-DENOHBPFSA-N
XLogP10.18
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzofuran-10-ylidene]-2-isocyanoacetonitrile
CID 123437871
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
13,14,15,16-tetrafluoro-4,9-dihexyl-3,10-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,4,6,8,11,13,15-heptaene
CID 86038081
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153430179
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 102371903
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
16,17-difluoro-4,9-dipentyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaene
CID 139204413
(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 (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile (CID 123285719) is (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc2c(c/c(=C(/C#N)[N+]#[C-])c3cc(CCCCCCCC)sc32)c2sc(CCCCCCCC)cc12.
What is the InChIKey of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NOVWXKDOKYYLHE-DENOHBPFSA-N. The full InChI is InChI=1S/C36H38N4S2/c1-5-7-9-11-13-15-17-25-19-29-27(33(23-37)39-3)21-32-31(35(29)41-25)22-28(34(24-38)40-4)30-20-26(42-36(30)32)18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-2H3/b33-27-,34-28+.
What are the key properties of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile has a molecular weight of 590.86 g/mol, XLogP of 10.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 123285719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).