[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate

C24H11N3O2S2 — CID 101355620

IUPAC[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
SMILESN#CSc1ccc(C#Cc2ccc(C#Cc3ccc(SC#N)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H11N3O2S2/c25-16-30-22-11-5-18(6-12-22)1-2-20-4-10-21(24(15-20)27(28)29)9-3-19-7-13-23(14-8-19)31-17-26/h4-8,10-15H
InChIKeyYOMQYJNFZRMZFS-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.54
Rot. Bonds3

About [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate

[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate (PubChem CID 101355620) has the molecular formula C24H11N3O2S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
PubChem CID101355620
Molecular FormulaC24H11N3O2S2
Molecular Weight437.51 g/mol
Exact Mass437.03
IUPAC Name[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
SMILESN#CSc1ccc(C#Cc2ccc(C#Cc3ccc(SC#N)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H11N3O2S2/c25-16-30-22-11-5-18(6-12-22)1-2-20-4-10-21(24(15-20)27(28)29)9-3-19-7-13-23(14-8-19)31-17-26/h4-8,10-15H
InChIKeyYOMQYJNFZRMZFS-UHFFFAOYSA-N
XLogP5.54
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10272245
S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 10184718
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
[4-[2-[2-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]diazene
CID 70792163
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
2-[2-amino-4-[2-[3-nitro-4-(2-sulfanylethynyl)phenyl]ethynyl]phenyl]ethynethiol
CID 101437458
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
potassium 2-nitro-5-thiocyanatobenzoate
CID 131698398
S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 142187618

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
The IUPAC name of [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate (CID 101355620) is [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
The canonical SMILES for [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate is N#CSc1ccc(C#Cc2ccc(C#Cc3ccc(SC#N)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
The InChIKey is YOMQYJNFZRMZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11N3O2S2/c25-16-30-22-11-5-18(6-12-22)1-2-20-4-10-21(24(15-20)27(28)29)9-3-19-7-13-23(14-8-19)31-17-26/h4-8,10-15H.
What are the key properties of [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate has a molecular weight of 437.51 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 101355620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).