titanium;tetrakis(2,4,6-trinitrophenol)

C24H12N12O28Ti — CID 175054734

IUPACtitanium;tetrakis(2,4,6-trinitrophenol)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ti]
InChIInChI=1S/4C6H3N3O7.Ti/c4*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h4*1-2,10H;
InChIKeyGUKVVJHXLGJAJZ-UHFFFAOYSA-N
MW964.28 g/mol
LogP4.46
Rot. Bonds12

About titanium;tetrakis(2,4,6-trinitrophenol)

titanium;tetrakis(2,4,6-trinitrophenol) (PubChem CID 175054734) has the molecular formula C24H12N12O28Ti and a molecular weight of 964.28 g/mol. Its IUPAC name is titanium;tetrakis(2,4,6-trinitrophenol).

Molecular Properties

Compound Nametitanium;tetrakis(2,4,6-trinitrophenol)
PubChem CID175054734
Molecular FormulaC24H12N12O28Ti
Molecular Weight964.28 g/mol
Exact Mass963.94
IUPAC Nametitanium;tetrakis(2,4,6-trinitrophenol)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ti]
InChIInChI=1S/4C6H3N3O7.Ti/c4*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h4*1-2,10H;
InChIKeyGUKVVJHXLGJAJZ-UHFFFAOYSA-N
XLogP4.46
TPSA598.60 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.28
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
CID 45157719
CID 45157719
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904

Frequently Asked Questions

What is the IUPAC name of titanium;tetrakis(2,4,6-trinitrophenol)?
The IUPAC name of titanium;tetrakis(2,4,6-trinitrophenol) (CID 175054734) is titanium;tetrakis(2,4,6-trinitrophenol).
What is the SMILES notation for titanium;tetrakis(2,4,6-trinitrophenol)?
The canonical SMILES for titanium;tetrakis(2,4,6-trinitrophenol) is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ti].
What is the InChIKey of titanium;tetrakis(2,4,6-trinitrophenol)?
The InChIKey is GUKVVJHXLGJAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H3N3O7.Ti/c4*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h4*1-2,10H;.
What are the key properties of titanium;tetrakis(2,4,6-trinitrophenol)?
titanium;tetrakis(2,4,6-trinitrophenol) has a molecular weight of 964.28 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;tetrakis(2,4,6-trinitrophenol) is sourced from PubChem (CID 175054734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).