[2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)

C50H80N6 — CID 44630139

IUPAC[2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.N#CC(=C=[N-])c1ccc(-c2ccc(C(=C=[N-])C#N)cc2)cc1
InChIInChI=1S/C18H8N4.2C16H36N/c19-9-17(10-20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)18(11-21)12-22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-8H;2*5-16H2,1-4H3/q-2;2*+1
InChIKeyNJFQTNXYFOEFJU-UHFFFAOYSA-N
MW765.23 g/mol
LogP13.65
Rot. Bonds27

About [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)

[2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium) (PubChem CID 44630139) has the molecular formula C50H80N6 and a molecular weight of 765.23 g/mol. Its IUPAC name is [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium).

Molecular Properties

Compound Name[2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)
PubChem CID44630139
Molecular FormulaC50H80N6
Molecular Weight765.23 g/mol
Exact Mass764.64
IUPAC Name[2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.N#CC(=C=[N-])c1ccc(-c2ccc(C(=C=[N-])C#N)cc2)cc1
InChIInChI=1S/C18H8N4.2C16H36N/c19-9-17(10-20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)18(11-21)12-22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-8H;2*5-16H2,1-4H3/q-2;2*+1
InChIKeyNJFQTNXYFOEFJU-UHFFFAOYSA-N
XLogP13.65
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.23
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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cyanic acid;tetrapentylazanium
CID 88689750
4-methylbenzoate;tetrabutylazanium
CID 66598661
tetrabutylazanium;fluoride;dihydrate
CID 22343550
copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium
CID 54606880
cesium;hydride;tetrabutylazanium;hydrate
CID 174975191
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;1,2-xylene
CID 69453766

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)?
The IUPAC name of [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium) (CID 44630139) is [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium).
What is the SMILES notation for [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)?
The canonical SMILES for [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.N#CC(=C=[N-])c1ccc(-c2ccc(C(=C=[N-])C#N)cc2)cc1.
What is the InChIKey of [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)?
The InChIKey is NJFQTNXYFOEFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4.2C16H36N/c19-9-17(10-20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)18(11-21)12-22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-8H;2*5-16H2,1-4H3/q-2;2*+1.
What are the key properties of [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium)?
[2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium) has a molecular weight of 765.23 g/mol, XLogP of 13.65, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-azanidylidene-1-cyanoethenyl)phenyl]phenyl]-2-cyanoethenylidene]azanide;bis(tetrabutylazanium) is sourced from PubChem (CID 44630139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).