[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide

C18H8N4-2 — CID 102404020

IUPAC[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide
SMILES[N-]=C=Nc1ccc(C#CC#Cc2ccc(N=C=[N-])cc2)cc1
InChIInChI=1S/C18H8N4/c19-13-21-17-9-5-15(6-10-17)3-1-2-4-16-7-11-18(12-8-16)22-14-20/h5-12H/q-2
InChIKeyYHMSVHMKDOFEAS-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.84
Rot. Bonds2

About [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide

[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide (PubChem CID 102404020) has the molecular formula C18H8N4-2 and a molecular weight of 280.29 g/mol. Its IUPAC name is [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide.

Molecular Properties

Compound Name[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide
PubChem CID102404020
Molecular FormulaC18H8N4-2
Molecular Weight280.29 g/mol
Exact Mass280.08
IUPAC Name[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide
SMILES[N-]=C=Nc1ccc(C#CC#Cc2ccc(N=C=[N-])cc2)cc1
InChIInChI=1S/C18H8N4/c19-13-21-17-9-5-15(6-10-17)3-1-2-4-16-7-11-18(12-8-16)22-14-20/h5-12H/q-2
InChIKeyYHMSVHMKDOFEAS-UHFFFAOYSA-N
XLogP3.84
TPSA69.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide?
The IUPAC name of [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide (CID 102404020) is [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide.
What is the SMILES notation for [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide?
The canonical SMILES for [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide is [N-]=C=Nc1ccc(C#CC#Cc2ccc(N=C=[N-])cc2)cc1.
What is the InChIKey of [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide?
The InChIKey is YHMSVHMKDOFEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4/c19-13-21-17-9-5-15(6-10-17)3-1-2-4-16-7-11-18(12-8-16)22-14-20/h5-12H/q-2.
What are the key properties of [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide?
[4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide has a molecular weight of 280.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(azanidylidenemethylideneamino)phenyl]buta-1,3-diynyl]phenyl]iminomethylideneazanide is sourced from PubChem (CID 102404020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).