3-isocyano-5,6-diphenylpyrazine-2-carbonitrile

C18H10N4 — CID 140658534

IUPAC3-isocyano-5,6-diphenylpyrazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(-c2ccccc2)c(-c2ccccc2)nc1C#N
InChIInChI=1S/C18H10N4/c1-20-18-15(12-19)21-16(13-8-4-2-5-9-13)17(22-18)14-10-6-3-7-11-14/h2-11H
InChIKeyJYASGIUUBCQEJO-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.23
Rot. Bonds2

About 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile

3-isocyano-5,6-diphenylpyrazine-2-carbonitrile (PubChem CID 140658534) has the molecular formula C18H10N4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-isocyano-5,6-diphenylpyrazine-2-carbonitrile
PubChem CID140658534
Molecular FormulaC18H10N4
Molecular Weight282.31 g/mol
Exact Mass282.09
IUPAC Name3-isocyano-5,6-diphenylpyrazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(-c2ccccc2)c(-c2ccccc2)nc1C#N
InChIInChI=1S/C18H10N4/c1-20-18-15(12-19)21-16(13-8-4-2-5-9-13)17(22-18)14-10-6-3-7-11-14/h2-11H
InChIKeyJYASGIUUBCQEJO-UHFFFAOYSA-N
XLogP4.23
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5,6-triphenylpyrazine-2-carbonitrile
CID 134914114
3-isocyano-5,6-bis(phenylsulfanyl)pyrazine-2-carbonitrile
CID 162196084
16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile
CID 71131770
2,3-diisocyano-5-methyl-6-phenylpyrazine
CID 59915583
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
3-(3-cyano-4-fluorophenyl)-5,6-diphenylpyrazine-2-carbonitrile
CID 167011867
4-bromo-5-isocyano-2,6-diphenylpyridine-3-carbonitrile
CID 154586869
3-amino-5-methyl-6-phenylpyrazine-2-carbonitrile
CID 20567061
3,6-bis[4-(N-phenylanilino)phenyl]pyrazine-2,5-dicarbonitrile
CID 140915776
5-(ethylamino)-6-phenylpyrazine-2,3-dicarbonitrile
CID 13336955
3-amino-6-(2-methylphenyl)-5-phenylpyrazine-2-carbonitrile
CID 164523722
15-isocyano-13,16-diazaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene-14-carbonitrile
CID 153456464

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile?
The IUPAC name of 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile (CID 140658534) is 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile?
The canonical SMILES for 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile is [C-]#[N+]c1nc(-c2ccccc2)c(-c2ccccc2)nc1C#N.
What is the InChIKey of 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile?
The InChIKey is JYASGIUUBCQEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4/c1-20-18-15(12-19)21-16(13-8-4-2-5-9-13)17(22-18)14-10-6-3-7-11-14/h2-11H.
What are the key properties of 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile?
3-isocyano-5,6-diphenylpyrazine-2-carbonitrile has a molecular weight of 282.31 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5,6-diphenylpyrazine-2-carbonitrile is sourced from PubChem (CID 140658534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).