(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile

C18H10N6 — CID 21344672

IUPAC(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=CNC2=C1C=CC1/C(=C(/C#N)[N+]#[C-])C=CNC21
InChIInChI=1S/C18H10N6/c1-21-15(9-19)11-5-7-23-17-13(11)3-4-14-12(16(10-20)22-2)6-8-24-18(14)17/h3-8,13,17,23-24H/b15-11-,16-12+
InChIKeyNBRWOIMOLXXUNO-UKVBVZPVSA-N
MW310.32 g/mol
LogP2.42
Rot. Bonds

About (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 21344672) has the molecular formula C18H10N6 and a molecular weight of 310.32 g/mol. Its IUPAC name is (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile
PubChem CID21344672
Molecular FormulaC18H10N6
Molecular Weight310.32 g/mol
Exact Mass310.10
IUPAC Name(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=CNC2=C1C=CC1/C(=C(/C#N)[N+]#[C-])C=CNC21
InChIInChI=1S/C18H10N6/c1-21-15(9-19)11-5-7-23-17-13(11)3-4-14-12(16(10-20)22-2)6-8-24-18(14)17/h3-8,13,17,23-24H/b15-11-,16-12+
InChIKeyNBRWOIMOLXXUNO-UKVBVZPVSA-N
XLogP2.42
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[8-(Azetidin-3-ylamino)-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 70903802
3-(8-Amino-1,2,4a,8a-tetrahydroisoquinolin-6-yl)cyclohexa-1,5-diene-1-carbonitrile
CID 70904160
4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085509
3-[(3Z,4E)-4-(aminomethylidene)-5-(azetidin-3-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085513
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085516
4a,5,6a,7,11,11a-Hexahydroquinolino[3,2-b]quinoline-6,12-dicarbonitrile
CID 89712231

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile (CID 21344672) is (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=CNC2=C1C=CC1/C(=C(/C#N)[N+]#[C-])C=CNC21.
What is the InChIKey of (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NBRWOIMOLXXUNO-UKVBVZPVSA-N. The full InChI is InChI=1S/C18H10N6/c1-21-15(9-19)11-5-7-23-17-13(11)3-4-14-12(16(10-20)22-2)6-8-24-18(14)17/h3-8,13,17,23-24H/b15-11-,16-12+.
What are the key properties of (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 310.32 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7E)-7-[cyano(isocyano)methylidene]-1,4a,10,10b-tetrahydro-1,10-phenanthrolin-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 21344672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).