(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile

C26H16N4S2 — CID 177124744

IUPAC(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2Sc3ccc(C)cc3C2/C(=C(/C#N)[N+]#[C-])C2Sc3ccc(C)cc3C12
InChIInChI=1S/C26H16N4S2/c1-13-5-7-19-15(9-13)21-23(17(11-27)29-3)26-22(16-10-14(2)6-8-20(16)32-26)24(25(21)31-19)18(12-28)30-4/h5-10,21-22,25-26H,1-2H3/b23-17-,24-18+
InChIKeyQTEDZWRHSCXSGY-QFFDILLMSA-N
MW448.58 g/mol
LogP6.53
Rot. Bonds

About (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 177124744) has the molecular formula C26H16N4S2 and a molecular weight of 448.58 g/mol. Its IUPAC name is (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile
PubChem CID177124744
Molecular FormulaC26H16N4S2
Molecular Weight448.58 g/mol
Exact Mass448.08
IUPAC Name(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C2Sc3ccc(C)cc3C2/C(=C(/C#N)[N+]#[C-])C2Sc3ccc(C)cc3C12
InChIInChI=1S/C26H16N4S2/c1-13-5-7-19-15(9-13)21-23(17(11-27)29-3)26-22(16-10-14(2)6-8-20(16)32-26)24(25(21)31-19)18(12-28)30-4/h5-10,21-22,25-26H,1-2H3/b23-17-,24-18+
InChIKeyQTEDZWRHSCXSGY-QFFDILLMSA-N
XLogP6.53
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.58
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile (CID 177124744) is (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C2Sc3ccc(C)cc3C2/C(=C(/C#N)[N+]#[C-])C2Sc3ccc(C)cc3C12.
What is the InChIKey of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is QTEDZWRHSCXSGY-QFFDILLMSA-N. The full InChI is InChI=1S/C26H16N4S2/c1-13-5-7-19-15(9-13)21-23(17(11-27)29-3)26-22(16-10-14(2)6-8-20(16)32-26)24(25(21)31-19)18(12-28)30-4/h5-10,21-22,25-26H,1-2H3/b23-17-,24-18+.
What are the key properties of (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 448.58 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(12E)-12-[cyano(isocyano)methylidene]-6,16-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaen-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 177124744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).