2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C18H8N4 — CID 123585448

IUPAC2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1ccc(=c2ccc(=C(C#N)[N+]#[C-])cc2)cc1
InChIInChI=1S/C18H8N4/c1-21-17(11-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(12-20)22-2/h3-10H/b14-13-,17-15-,18-16+
InChIKeyHAQFSADBCLZHKJ-CLSCOHPVSA-N
MW280.29 g/mol
LogP2.08
Rot. Bonds

About 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 123585448) has the molecular formula C18H8N4 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID123585448
Molecular FormulaC18H8N4
Molecular Weight280.29 g/mol
Exact Mass280.07
IUPAC Name2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1ccc(=c2ccc(=C(C#N)[N+]#[C-])cc2)cc1
InChIInChI=1S/C18H8N4/c1-21-17(11-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(12-20)22-2/h3-10H/b14-13-,17-15-,18-16+
InChIKeyHAQFSADBCLZHKJ-CLSCOHPVSA-N
XLogP2.08
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 20685054
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153465452
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
CID 88853101
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 123585448) is 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1ccc(=c2ccc(=C(C#N)[N+]#[C-])cc2)cc1.
What is the InChIKey of 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HAQFSADBCLZHKJ-CLSCOHPVSA-N. The full InChI is InChI=1S/C18H8N4/c1-21-17(11-19)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(12-20)22-2/h3-10H/b14-13-,17-15-,18-16+.
What are the key properties of 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 280.29 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 123585448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).