4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile

C26H20N4+2 — CID 140870591

IUPAC4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N4/c1-28-26-8-6-23(7-9-26)20-30-16-12-25(13-17-30)24-10-14-29(15-11-24)19-22-4-2-21(18-27)3-5-22/h2-17H,19-20H2/q+2
InChIKeyJRMHOXYECNMXQX-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.45
Rot. Bonds5

About 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile

4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile (PubChem CID 140870591) has the molecular formula C26H20N4+2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
PubChem CID140870591
Molecular FormulaC26H20N4+2
Molecular Weight388.47 g/mol
Exact Mass388.17
IUPAC Name4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N4/c1-28-26-8-6-23(7-9-26)20-30-16-12-25(13-17-30)24-10-14-29(15-11-24)19-22-4-2-21(18-27)3-5-22/h2-17H,19-20H2/q+2
InChIKeyJRMHOXYECNMXQX-UHFFFAOYSA-N
XLogP4.45
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.45
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

4-(4-isocyanophenyl)benzonitrile
CID 22899905
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8860240
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
CID 59711145
CID 59711145
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
CID 21029598

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile (CID 140870591) is 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile is [C-]#[N+]c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile?
The InChIKey is JRMHOXYECNMXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4/c1-28-26-8-6-23(7-9-26)20-30-16-12-25(13-17-30)24-10-14-29(15-11-24)19-22-4-2-21(18-27)3-5-22/h2-17H,19-20H2/q+2.
What are the key properties of 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile?
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile has a molecular weight of 388.47 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile is sourced from PubChem (CID 140870591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).