CID 172948847

C28H112F12N16 — CID 172948847

IUPAC—
SMILESN#Cc1ccc(C(F)(F)F)cn1.N#Cc1ncccc1C(F)(F)F.N/N=C(\N)c1ccc(C(F)(F)F)cn1.N/N=C(\N)c1ncccc1C(F)(F)F.NN.NN.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/2C7H7F3N4.2C7H3F3N2.2H4N2.42H2/c8-7(9,10)4-1-2-5(13-3-4)6(11)14-12;8-7(9,10)4-2-1-3-13-5(4)6(11)14-12;8-7(9,10)5-1-2-6(3-11)12-4-5;8-7(9,10)5-2-1-3-12-6(5)4-11;2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-3H,12H2,(H2,11,14);1-2,4H;1-3H;2*1-2H2;42*1H/i;;;;;;40*1+2T;2*1+2
InChIKeyGBVOARPHRHEMMF-XIAHXJMBSA-N
MW1065.95 g/mol
LogP13.27
Rot. Bonds2

About CID 172948847

CID 172948847 (PubChem CID 172948847) has the molecular formula C28H112F12N16 and a molecular weight of 1065.95 g/mol.

Molecular Properties

Compound NameCID 172948847
PubChem CID172948847
Molecular FormulaC28H112F12N16
Molecular Weight1065.95 g/mol
Exact Mass1065.58
IUPAC Name—
SMILESN#Cc1ccc(C(F)(F)F)cn1.N#Cc1ncccc1C(F)(F)F.N/N=C(\N)c1ccc(C(F)(F)F)cn1.N/N=C(\N)c1ncccc1C(F)(F)F.NN.NN.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
InChIInChI=1S/2C7H7F3N4.2C7H3F3N2.2H4N2.42H2/c8-7(9,10)4-1-2-5(13-3-4)6(11)14-12;8-7(9,10)4-2-1-3-13-5(4)6(11)14-12;8-7(9,10)5-1-2-6(3-11)12-4-5;8-7(9,10)5-2-1-3-12-6(5)4-11;2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-3H,12H2,(H2,11,14);1-2,4H;1-3H;2*1-2H2;42*1H/i;;;;;;40*1+2T;2*1+2
InChIKeyGBVOARPHRHEMMF-XIAHXJMBSA-N
XLogP13.27
TPSA332.02 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.95
LogP ≤ 513.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 2746581
CID 172928663
CID 172928663
N'-hydroxy-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 135949149
N'-amino-2-cyanopyridine-3-carboximidamide
CID 138107943
3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-yn-1-amine
CID 122241816
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
CID 2746439
N'-[[2-(trifluoromethoxy)phenyl]sulfonylamino]-5-(trifluoromethyl)pyridine-2-carboximidamide
CID 2746649
N'-amino-6-cyanopyridine-2-carboximidamide
CID 133058241
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
CID 55156295
N'-amino-3-methylpyridine-2-carboximidamide
CID 69377303
2-(1-chloroethenyl)-3-(trifluoromethyl)pyridine
CID 86191725

Frequently Asked Questions

What is the IUPAC name of CID 172948847?
The IUPAC name of CID 172948847 (CID 172948847) is not available.
What is the SMILES notation for CID 172948847?
The canonical SMILES for CID 172948847 is N#Cc1ccc(C(F)(F)F)cn1.N#Cc1ncccc1C(F)(F)F.N/N=C(\N)c1ccc(C(F)(F)F)cn1.N/N=C(\N)c1ncccc1C(F)(F)F.NN.NN.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H].
What is the InChIKey of CID 172948847?
The InChIKey is GBVOARPHRHEMMF-XIAHXJMBSA-N. The full InChI is InChI=1S/2C7H7F3N4.2C7H3F3N2.2H4N2.42H2/c8-7(9,10)4-1-2-5(13-3-4)6(11)14-12;8-7(9,10)4-2-1-3-13-5(4)6(11)14-12;8-7(9,10)5-1-2-6(3-11)12-4-5;8-7(9,10)5-2-1-3-12-6(5)4-11;2*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-3H,12H2,(H2,11,14);1-2,4H;1-3H;2*1-2H2;42*1H/i;;;;;;40*1+2T;2*1+2.
What are the key properties of CID 172948847?
CID 172948847 has a molecular weight of 1065.95 g/mol, XLogP of 13.27, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172948847 is sourced from PubChem (CID 172948847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).