CID 172948847

C28H112F12N16 — CID 172948847

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 Name: CID 172948847
• PubChem CID: 172948847
• Molecular Formula: C28H112F12N16
• Molecular Weight: 1065.95 g/mol
• Exact Mass: 1065.58
• IUPAC Name: —
• SMILES: 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]
• InChI: 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
• InChIKey: GBVOARPHRHEMMF-XIAHXJMBSA-N
• XLogP: 13.27
• TPSA: 332.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.95
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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'}

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).