ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)

C44H76F12N8 — CID 160927620

About ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)

ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane) (PubChem CID 160927620) has the molecular formula C44H76F12N8 and a molecular weight of 945.12 g/mol. Its IUPAC name is ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)
• PubChem CID: 160927620
• Molecular Formula: C44H76F12N8
• Molecular Weight: 945.12 g/mol
• Exact Mass: 944.60
• IUPAC Name: ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC.CC.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F
• InChI: InChI=1S/4C7H10N2.4C2H3F3.4C2H6/c1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;4*1-2(3,4)5;4*1-2/h4*3-6H,1-2H3;4*1H3;4*1-2H3
• InChIKey: SSVSOPSAOJGCMK-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)?

The IUPAC name of ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane) (CID 160927620) is ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane).

What is the SMILES notation for ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)?

The canonical SMILES for ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane) is CC.CC.CC.CC.CC(C)c1ccncn1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.

What is the InChIKey of ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)?

The InChIKey is SSVSOPSAOJGCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H10N2.4C2H3F3.4C2H6/c1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;4*1-2(3,4)5;4*1-2/h4*3-6H,1-2H3;4*1H3;4*1-2H3.

What are the key properties of ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane)?

ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane) has a molecular weight of 945.12 g/mol, XLogP of 16.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;tetrakis(1,1,1-trifluoroethane) is sourced from PubChem (CID 160927620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).