(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

C34H30N4S2 — CID 123814883

IUPAC(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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2sc(CCCCCC)cc21)/C(=C(/C#N)[N+]#[C-])c1cc(CCCCCC)sc1-3
InChIInChI=1S/C34H30N4S2/c1-5-7-9-11-13-21-15-27-31(29(19-35)37-3)23-18-26-24(17-25(23)33(27)39-21)32(30(20-36)38-4)28-16-22(40-34(26)28)14-12-10-8-6-2/h15-18H,5-14H2,1-2H3/b31-29-,32-30+
InChIKeyXIGFSWSRTUVQFB-SNQKRLHOSA-N
MW558.78 g/mol
LogP10.42
Rot. Bonds10

About (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

(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 (PubChem CID 123814883) has the molecular formula C34H30N4S2 and a molecular weight of 558.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123814883
Molecular FormulaC34H30N4S2
Molecular Weight558.78 g/mol
Exact Mass558.19
IUPAC Name(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
SMILES[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2sc(CCCCCC)cc21)/C(=C(/C#N)[N+]#[C-])c1cc(CCCCCC)sc1-3
InChIInChI=1S/C34H30N4S2/c1-5-7-9-11-13-21-15-27-31(29(19-35)37-3)23-18-26-24(17-25(23)33(27)39-21)32(30(20-36)38-4)28-16-22(40-34(26)28)14-12-10-8-6-2/h15-18H,5-14H2,1-2H3/b31-29-,32-30+
InChIKeyXIGFSWSRTUVQFB-SNQKRLHOSA-N
XLogP10.42
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 510.42
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'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
(2Z)-2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzofuran-10-ylidene]-2-isocyanoacetonitrile
CID 123437871
(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153430179
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
2-[2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056174
(2Z)-2-[(13E)-13-[cyano(isocyano)methylidene]-6,16-bis(trimethylsilyl)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]-2-isocyanoacetonitrile
CID 140854354
2-[2,7-bis[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056168
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2sc(CCCCCC)cc21)/C(=C(/C#N)[N+]#[C-])c1cc(CCCCCC)sc1-3.
What is the InChIKey of (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?
The InChIKey is XIGFSWSRTUVQFB-SNQKRLHOSA-N. The full InChI is InChI=1S/C34H30N4S2/c1-5-7-9-11-13-21-15-27-31(29(19-35)37-3)23-18-26-24(17-25(23)33(27)39-21)32(30(20-36)38-4)28-16-22(40-34(26)28)14-12-10-8-6-2/h15-18H,5-14H2,1-2H3/b31-29-,32-30+.
What are the key properties of (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?
(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 has a molecular weight of 558.78 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123814883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).