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

C12H2I2N4 — CID 158664467

IUPAC(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(I)/c(=C(/C#N)[N+]#[C-])cc1I
InChIInChI=1S/C12H2I2N4/c1-17-11(5-15)7-3-10(14)8(4-9(7)13)12(6-16)18-2/h3-4H/b11-7-,12-8-
InChIKeyQNVKFMQLXMGPKT-OXAWKVHCSA-N
MW455.98 g/mol
LogP2.00
Rot. Bonds

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

(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 158664467) has the molecular formula C12H2I2N4 and a molecular weight of 455.98 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID158664467
Molecular FormulaC12H2I2N4
Molecular Weight455.98 g/mol
Exact Mass455.84
IUPAC Name(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(I)/c(=C(/C#N)[N+]#[C-])cc1I
InChIInChI=1S/C12H2I2N4/c1-17-11(5-15)7-3-10(14)8(4-9(7)13)12(6-16)18-2/h3-4H/b11-7-,12-8-
InChIKeyQNVKFMQLXMGPKT-OXAWKVHCSA-N
XLogP2.00
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59650221
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325
(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
CID 88853101
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
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-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707662
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 158664467) is (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc(I)/c(=C(/C#N)[N+]#[C-])cc1I.
What is the InChIKey of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is QNVKFMQLXMGPKT-OXAWKVHCSA-N. The full InChI is InChI=1S/C12H2I2N4/c1-17-11(5-15)7-3-10(14)8(4-9(7)13)12(6-16)18-2/h3-4H/b11-7-,12-8-.
What are the key properties of (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 455.98 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158664467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).