sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide

C28H14Cl7N6NaO — CID 159980324

IUPACsodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide
SMILESNc1ccccc1.[C-]#[N+]c1c(Cl)c(C#N)c(Cl)c(Cl)c1Nc1ccccc1.[C-]#[N+]c1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl.[Na+].[OH-]
InChIInChI=1S/C14H6Cl3N3.C8Cl4N2.C6H7N.Na.H2O/c1-19-13-11(16)9(7-18)10(15)12(17)14(13)20-8-5-3-2-4-6-8;1-14-8-5(10)3(2-13)4(9)6(11)7(8)12;7-6-4-2-1-3-5-6;;/h2-6,20H;;1-5H,7H2;;1H2/q;;;+1;/p-1
InChIKeyOFRHQDQJFRIZTO-UHFFFAOYSA-M
MW721.62 g/mol
LogP8.63
Rot. Bonds2

About sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide

sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide (PubChem CID 159980324) has the molecular formula C28H14Cl7N6NaO and a molecular weight of 721.62 g/mol. Its IUPAC name is sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide.

Molecular Properties

Compound Namesodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide
PubChem CID159980324
Molecular FormulaC28H14Cl7N6NaO
Molecular Weight721.62 g/mol
Exact Mass717.89
IUPAC Namesodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide
SMILESNc1ccccc1.[C-]#[N+]c1c(Cl)c(C#N)c(Cl)c(Cl)c1Nc1ccccc1.[C-]#[N+]c1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl.[Na+].[OH-]
InChIInChI=1S/C14H6Cl3N3.C8Cl4N2.C6H7N.Na.H2O/c1-19-13-11(16)9(7-18)10(15)12(17)14(13)20-8-5-3-2-4-6-8;1-14-8-5(10)3(2-13)4(9)6(11)7(8)12;7-6-4-2-1-3-5-6;;/h2-6,20H;;1-5H,7H2;;1H2/q;;;+1;/p-1
InChIKeyOFRHQDQJFRIZTO-UHFFFAOYSA-M
XLogP8.63
TPSA124.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.62
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-anilino-3,5,6-trichloropyridine-4-carbonitrile
CID 13057542
2,4,5-trichloro-6-[(2,6-dichlorophenyl)methyl]-3-isocyanobenzonitrile
CID 159628637
2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile;toluene
CID 87862791
4-anilino-3,5,6-trichloropyridine-2-carbonitrile
CID 166798381
sodium;aniline;hydride;dihydrate
CID 173275717
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
3-amino-5-anilino-1,2-thiazole-4-carbonitrile
CID 14171368
4-anilino-2-(4-chloroanilino)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 1380777
2,4,5-trichloro-6-[(2,6-dichloro-4-cyanophenyl)methyl]-3-isocyanobenzonitrile
CID 161367362
hydron;2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
CID 87707146
aniline;N-phenylaniline;phosphoric acid
CID 66746384
4-anilino-3,6-difluoro-5-methoxybenzene-1,2-dicarbonitrile
CID 139814017

Frequently Asked Questions

What is the IUPAC name of sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide?
The IUPAC name of sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide (CID 159980324) is sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide.
What is the SMILES notation for sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide?
The canonical SMILES for sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide is Nc1ccccc1.[C-]#[N+]c1c(Cl)c(C#N)c(Cl)c(Cl)c1Nc1ccccc1.[C-]#[N+]c1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl.[Na+].[OH-].
What is the InChIKey of sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide?
The InChIKey is OFRHQDQJFRIZTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H6Cl3N3.C8Cl4N2.C6H7N.Na.H2O/c1-19-13-11(16)9(7-18)10(15)12(17)14(13)20-8-5-3-2-4-6-8;1-14-8-5(10)3(2-13)4(9)6(11)7(8)12;7-6-4-2-1-3-5-6;;/h2-6,20H;;1-5H,7H2;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide?
sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide has a molecular weight of 721.62 g/mol, XLogP of 8.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;aniline;4-anilino-2,3,6-trichloro-5-isocyanobenzonitrile;2,3,4,6-tetrachloro-5-isocyanobenzonitrile;hydroxide is sourced from PubChem (CID 159980324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).