(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile

C26H22N4 — CID 59523087

IUPAC(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C26H22N4/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8/h9-12H,1-6H3/b23-21-,24-22+
InChIKeyVBJGIUKQGNTIJY-MMUCEYJRSA-N
MW390.49 g/mol
LogP6.88
Rot. Bonds

About (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59523087) has the molecular formula C26H22N4 and a molecular weight of 390.49 g/mol. Its IUPAC name is (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
PubChem CID59523087
Molecular FormulaC26H22N4
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-]
InChIInChI=1S/C26H22N4/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8/h9-12H,1-6H3/b23-21-,24-22+
InChIKeyVBJGIUKQGNTIJY-MMUCEYJRSA-N
XLogP6.88
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-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

Related Compounds

(2Z)-2-[(5E)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(4E)-2,6-ditert-butyl-4-[cyano(isocyano)methylidene]thieno[2,3-f][1]benzothiol-8-ylidene]-2-isocyanoacetonitrile;2-[2,6-ditert-butyl-8-[cyano(isocyano)methylidene]thieno[3,2-f][1]benzothiol-4-ylidene]-2-isocyanoacetonitrile;2,6-ditert-butylthieno[2,3-f][1]benzothiole-4,8-dione;2,6-ditert-butylthieno[3,2-f][1]benzothiole-4,8-dione
CID 158388566
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-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
CID 59858231
(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile
CID 58596469
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
CID 172525597
2-(2,7-ditert-butylfluoren-9-ylidene)propanedinitrile
CID 88942701
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile (CID 59523087) is (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C(C(C)(C)C)=Cc2cc3c(cc21)C=C(C(C)(C)C)/C3=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is VBJGIUKQGNTIJY-MMUCEYJRSA-N. The full InChI is InChI=1S/C26H22N4/c1-25(2,3)19-11-15-9-18-16(10-17(15)23(19)21(13-27)29-7)12-20(26(4,5)6)24(18)22(14-28)30-8/h9-12H,1-6H3/b23-21-,24-22+.
What are the key properties of (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 390.49 g/mol, XLogP of 6.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59523087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).