3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane

C25H20N4+2 — CID 158655749

IUPAC3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane
SMILESC.[C-]#[N+]c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C24H16N4.CH4/c1-26-22-5-3-7-24(17-22)28-14-10-21(11-15-28)20-8-12-27(13-9-20)23-6-2-4-19(16-23)18-25;/h2-17H;1H4/q+2;
InChIKeyICCPIQDHMHCGTE-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.97
Rot. Bonds3

About 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane

3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane (PubChem CID 158655749) has the molecular formula C25H20N4+2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane.

Molecular Properties

Compound Name3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane
PubChem CID158655749
Molecular FormulaC25H20N4+2
Molecular Weight376.46 g/mol
Exact Mass376.17
IUPAC Name3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane
SMILESC.[C-]#[N+]c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C#N)c4)cc3)cc2)c1
InChIInChI=1S/C24H16N4.CH4/c1-26-22-5-3-7-24(17-22)28-14-10-21(11-15-28)20-8-12-27(13-9-20)23-6-2-4-19(16-23)18-25;/h2-17H;1H4/q+2;
InChIKeyICCPIQDHMHCGTE-UHFFFAOYSA-N
XLogP4.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-isocyanobenzonitrile
CID 91199216
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
CID 18319367
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
CID 58283045
4-(4-isocyanophenyl)benzonitrile
CID 22899905
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155646809
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
3-(8-methoxyisoquinolin-2-ium-2-yl)benzonitrile
CID 162666086
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane?
The IUPAC name of 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane (CID 158655749) is 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane.
What is the SMILES notation for 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane?
The canonical SMILES for 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane is C.[C-]#[N+]c1cccc(-[n+]2ccc(-c3cc[n+](-c4cccc(C#N)c4)cc3)cc2)c1.
What is the InChIKey of 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane?
The InChIKey is ICCPIQDHMHCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4.CH4/c1-26-22-5-3-7-24(17-22)28-14-10-21(11-15-28)20-8-12-27(13-9-20)23-6-2-4-19(16-23)18-25;/h2-17H;1H4/q+2;.
What are the key properties of 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane?
3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane has a molecular weight of 376.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane is sourced from PubChem (CID 158655749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).