[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide

C28H19N4- — CID 11611279

IUPAC[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide
SMILESCc1cc(C)c(C(c2ccc(C(=C=[N-])C#N)cc2)=c2ccc(=C(C#N)C#N)cc2)c(C)c1
InChIInChI=1S/C28H19N4/c1-18-12-19(2)27(20(3)13-18)28(23-8-4-21(5-9-23)25(14-29)15-30)24-10-6-22(7-11-24)26(16-31)17-32/h4-13H,1-3H3/q-1
InChIKeyKPHAZJTXOWKSBO-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.20
Rot. Bonds3

About [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide

[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide (PubChem CID 11611279) has the molecular formula C28H19N4- and a molecular weight of 411.49 g/mol. Its IUPAC name is [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide
PubChem CID11611279
Molecular FormulaC28H19N4-
Molecular Weight411.49 g/mol
Exact Mass411.16
IUPAC Name[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide
SMILESCc1cc(C)c(C(c2ccc(C(=C=[N-])C#N)cc2)=c2ccc(=C(C#N)C#N)cc2)c(C)c1
InChIInChI=1S/C28H19N4/c1-18-12-19(2)27(20(3)13-18)28(23-8-4-21(5-9-23)25(14-29)15-30)24-10-6-22(7-11-24)26(16-31)17-32/h4-13H,1-3H3/q-1
InChIKeyKPHAZJTXOWKSBO-UHFFFAOYSA-N
XLogP4.20
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide (CID 11611279) is [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide is Cc1cc(C)c(C(c2ccc(C(=C=[N-])C#N)cc2)=c2ccc(=C(C#N)C#N)cc2)c(C)c1.
What is the InChIKey of [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide?
The InChIKey is KPHAZJTXOWKSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N4/c1-18-12-19(2)27(20(3)13-18)28(23-8-4-21(5-9-23)25(14-29)15-30)24-10-6-22(7-11-24)26(16-31)17-32/h4-13H,1-3H3/q-1.
What are the key properties of [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide?
[2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide has a molecular weight of 411.49 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[4-[[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-(2,4,6-trimethylphenyl)methyl]phenyl]ethenylidene]azanide is sourced from PubChem (CID 11611279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).