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

C32H16N4O2 — CID 59707662

IUPAC(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(Oc2cccc3ccccc23)/c(=C(\C#N)[N+]#[C-])cc1Oc1cccc2ccccc12
InChIInChI=1S/C32H16N4O2/c1-35-27(19-33)25-17-32(38-30-16-8-12-22-10-4-6-14-24(22)30)26(28(20-34)36-2)18-31(25)37-29-15-7-11-21-9-3-5-13-23(21)29/h3-18H/b27-25-,28-26+
InChIKeyZRXMAUXGDJCVCN-ZQZMJUSDSA-N
MW488.51 g/mol
LogP6.68
Rot. Bonds4

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

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59707662) has the molecular formula C32H16N4O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID59707662
Molecular FormulaC32H16N4O2
Molecular Weight488.51 g/mol
Exact Mass488.13
IUPAC Name(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/cc(Oc2cccc3ccccc23)/c(=C(\C#N)[N+]#[C-])cc1Oc1cccc2ccccc12
InChIInChI=1S/C32H16N4O2/c1-35-27(19-33)25-17-32(38-30-16-8-12-22-10-4-6-14-24(22)30)26(28(20-34)36-2)18-31(25)37-29-15-7-11-21-9-3-5-13-23(21)29/h3-18H/b27-25-,28-26+
InChIKeyZRXMAUXGDJCVCN-ZQZMJUSDSA-N
XLogP6.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59707667
3,4,5,6-tetranaphthalen-1-yloxybenzene-1,2-dicarbonitrile
CID 22104061
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
4-naphthalen-1-yloxynaphthalen-1-ol
CID 69008300
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928
2-naphthalen-1-yloxy-1-(2-naphthalen-1-yloxynaphthalen-1-yl)naphthalene
CID 58689928
2-naphthalen-1-yloxyacetonitrile
CID 4123375
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
(4-bromo-2-naphthalen-1-yloxyphenyl)methanol
CID 43174100
1-(2-fluoro-6-naphthalen-1-yloxyphenyl)ethanol
CID 43506509
1-(2-ethylphenoxy)naphthalene
CID 154158015
2-methyl-6-naphthalen-1-yloxypyridine-4-carbonitrile
CID 114766811

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 59707662) is (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc(Oc2cccc3ccccc23)/c(=C(\C#N)[N+]#[C-])cc1Oc1cccc2ccccc12.
What is the InChIKey of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is ZRXMAUXGDJCVCN-ZQZMJUSDSA-N. The full InChI is InChI=1S/C32H16N4O2/c1-35-27(19-33)25-17-32(38-30-16-8-12-22-10-4-6-14-24(22)30)26(28(20-34)36-2)18-31(25)37-29-15-7-11-21-9-3-5-13-23(21)29/h3-18H/b27-25-,28-26+.
What are the key properties of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 488.51 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-dinaphthalen-1-yloxycyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59707662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).