bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium

C27H17N4+ — CID 140889023

IUPACbis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
SMILES[C-]#[N+]c1ccc([N+](c2ccccc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H17N4/c1-30-23-11-17-27(18-12-23)31(24-5-3-2-4-6-24,25-13-7-21(19-28)8-14-25)26-15-9-22(20-29)10-16-26/h2-18H/q+1
InChIKeyRBFVWJYFMVGBJF-UHFFFAOYSA-N
MW397.46 g/mol
LogP7.28
Rot. Bonds4

About bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium

bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium (PubChem CID 140889023) has the molecular formula C27H17N4+ and a molecular weight of 397.46 g/mol. Its IUPAC name is bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium.

Molecular Properties

Compound Namebis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
PubChem CID140889023
Molecular FormulaC27H17N4+
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Namebis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
SMILES[C-]#[N+]c1ccc([N+](c2ccccc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H17N4/c1-30-23-11-17-27(18-12-23)31(24-5-3-2-4-6-24,25-13-7-21(19-28)8-14-25)26-15-9-22(20-29)10-16-26/h2-18H/q+1
InChIKeyRBFVWJYFMVGBJF-UHFFFAOYSA-N
XLogP7.28
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-(4-isocyanophenyl)benzonitrile
CID 22899905
CID 59711145
CID 59711145
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
4-[2-[10-[10-[2-(4-isocyanophenyl)ethenyl]anthracen-9-yl]anthracen-9-yl]ethenyl]benzonitrile
CID 59117628
benzonitrile;hydron;fluoride
CID 22022751
4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile
CID 123413670
1-[(4-isocyanopyridin-1-ium-1-yl)-phenyl-λ3-iodanyl]pyridin-1-ium-4-carbonitrile
CID 140630664

Frequently Asked Questions

What is the IUPAC name of bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium?
The IUPAC name of bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium (CID 140889023) is bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium.
What is the SMILES notation for bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium?
The canonical SMILES for bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium is [C-]#[N+]c1ccc([N+](c2ccccc2)(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium?
The InChIKey is RBFVWJYFMVGBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N4/c1-30-23-11-17-27(18-12-23)31(24-5-3-2-4-6-24,25-13-7-21(19-28)8-14-25)26-15-9-22(20-29)10-16-26/h2-18H/q+1.
What are the key properties of bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium?
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium has a molecular weight of 397.46 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium is sourced from PubChem (CID 140889023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).