2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane

C24H18N3O7PS — CID 87917711

IUPAC2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.S=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15PS.C6H3N3O7/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15H;1-2,10H
InChIKeyDYXCLAKYUMLUSL-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.56
Rot. Bonds6

About 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane

2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane (PubChem CID 87917711) has the molecular formula C24H18N3O7PS and a molecular weight of 523.46 g/mol. Its IUPAC name is 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane.

Molecular Properties

Compound Name2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
PubChem CID87917711
Molecular FormulaC24H18N3O7PS
Molecular Weight523.46 g/mol
Exact Mass523.06
IUPAC Name2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.S=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15PS.C6H3N3O7/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15H;1-2,10H
InChIKeyDYXCLAKYUMLUSL-UHFFFAOYSA-N
XLogP4.56
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
N-ethylaniline;2,4,6-trinitrophenol
CID 121004377

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane?
The IUPAC name of 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane (CID 87917711) is 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane.
What is the SMILES notation for 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane?
The canonical SMILES for 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.S=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane?
The InChIKey is DYXCLAKYUMLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15PS.C6H3N3O7/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-15H;1-2,10H.
What are the key properties of 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane?
2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane has a molecular weight of 523.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrophenol;triphenyl(sulfanylidene)-λ5-phosphane is sourced from PubChem (CID 87917711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).