tris(2,3,4-trinitrophenyl)phosphane

C18H6N9O18P — CID 90109188

IUPACtris(2,3,4-trinitrophenyl)phosphane
SMILESO=[N+]([O-])c1ccc(P(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C18H6N9O18P/c28-19(29)7-1-4-10(16(25(40)41)13(7)22(34)35)46(11-5-2-8(20(30)31)14(23(36)37)17(11)26(42)43)12-6-3-9(21(32)33)15(24(38)39)18(12)27(44)45/h1-6H
InChIKeyOMMRRGOWFIGFOX-UHFFFAOYSA-N
MW667.26 g/mol
LogP2.62
Rot. Bonds12

About tris(2,3,4-trinitrophenyl)phosphane

tris(2,3,4-trinitrophenyl)phosphane (PubChem CID 90109188) has the molecular formula C18H6N9O18P and a molecular weight of 667.26 g/mol. Its IUPAC name is tris(2,3,4-trinitrophenyl)phosphane.

Molecular Properties

Compound Nametris(2,3,4-trinitrophenyl)phosphane
PubChem CID90109188
Molecular FormulaC18H6N9O18P
Molecular Weight667.26 g/mol
Exact Mass666.96
IUPAC Nametris(2,3,4-trinitrophenyl)phosphane
SMILESO=[N+]([O-])c1ccc(P(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C18H6N9O18P/c28-19(29)7-1-4-10(16(25(40)41)13(7)22(34)35)46(11-5-2-8(20(30)31)14(23(36)37)17(11)26(42)43)12-6-3-9(21(32)33)15(24(38)39)18(12)27(44)45/h1-6H
InChIKeyOMMRRGOWFIGFOX-UHFFFAOYSA-N
XLogP2.62
TPSA388.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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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Frequently Asked Questions

What is the IUPAC name of tris(2,3,4-trinitrophenyl)phosphane?
The IUPAC name of tris(2,3,4-trinitrophenyl)phosphane (CID 90109188) is tris(2,3,4-trinitrophenyl)phosphane.
What is the SMILES notation for tris(2,3,4-trinitrophenyl)phosphane?
The canonical SMILES for tris(2,3,4-trinitrophenyl)phosphane is O=[N+]([O-])c1ccc(P(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of tris(2,3,4-trinitrophenyl)phosphane?
The InChIKey is OMMRRGOWFIGFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6N9O18P/c28-19(29)7-1-4-10(16(25(40)41)13(7)22(34)35)46(11-5-2-8(20(30)31)14(23(36)37)17(11)26(42)43)12-6-3-9(21(32)33)15(24(38)39)18(12)27(44)45/h1-6H.
What are the key properties of tris(2,3,4-trinitrophenyl)phosphane?
tris(2,3,4-trinitrophenyl)phosphane has a molecular weight of 667.26 g/mol, XLogP of 2.62, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4-trinitrophenyl)phosphane is sourced from PubChem (CID 90109188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).