2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile

C17H2Cl6N4 — CID 159007773

IUPAC2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)c(Cl)c(C#N)c(Cl)c2[N+]#[C-])c(C#N)c1Cl
InChIInChI=1S/C17H2Cl6N4/c1-26-16-7(11(19)12(20)9(5-25)14(16)22)3-6-8(4-24)13(21)17(27-2)15(23)10(6)18/h3H2
InChIKeyYIISYAJBMQKYOW-UHFFFAOYSA-N
MW474.95 g/mol
LogP8.04
Rot. Bonds2

About 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile

2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile (PubChem CID 159007773) has the molecular formula C17H2Cl6N4 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile
PubChem CID159007773
Molecular FormulaC17H2Cl6N4
Molecular Weight474.95 g/mol
Exact Mass471.84
IUPAC Name2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile
SMILES[C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)c(Cl)c(C#N)c(Cl)c2[N+]#[C-])c(C#N)c1Cl
InChIInChI=1S/C17H2Cl6N4/c1-26-16-7(11(19)12(20)9(5-25)14(16)22)3-6-8(4-24)13(21)17(27-2)15(23)10(6)18/h3H2
InChIKeyYIISYAJBMQKYOW-UHFFFAOYSA-N
XLogP8.04
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
CID 159628637
2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
CID 161367362
2,3,5-trichloro-6-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-4-isocyanobenzonitrile
CID 157453773
2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453768
2,3,5-trichloro-6-[(2-chloro-6-fluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453769
sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide
CID 159980324
ethanol;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
CID 174685103
hydron;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
CID 87707146
2,3,5-trichloro-6-methylbenzene-1,4-dicarbonitrile
CID 23382496
2-[(4-bromo-2-chlorophenyl)methyl]-3,5,6-trifluoro-4-isocyanobenzonitrile
CID 160839294
CID 21138295
CID 21138295
2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile
CID 100937327

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile?
The IUPAC name of 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile (CID 159007773) is 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile.
What is the SMILES notation for 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile?
The canonical SMILES for 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile is [C-]#[N+]c1c(Cl)c(Cl)c(Cc2c(Cl)c(Cl)c(C#N)c(Cl)c2[N+]#[C-])c(C#N)c1Cl.
What is the InChIKey of 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile?
The InChIKey is YIISYAJBMQKYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H2Cl6N4/c1-26-16-7(11(19)12(20)9(5-25)14(16)22)3-6-8(4-24)13(21)17(27-2)15(23)10(6)18/h3H2.
What are the key properties of 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile?
2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile has a molecular weight of 474.95 g/mol, XLogP of 8.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-3-isocyano-6-[(2,3,5-trichloro-4-cyano-6-isocyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 159007773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).