acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde

C43H53F3N8O6 — CID 159482462

About acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde

acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 159482462) has the molecular formula C43H53F3N8O6 and a molecular weight of 835.95 g/mol. Its IUPAC name is acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159482462
• Molecular Formula: C43H53F3N8O6
• Molecular Weight: 835.95 g/mol
• Exact Mass: 835.41
• IUPAC Name: acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CC(=O)OC(C)=O.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/2C17H18N4O.C4H6O3.C2HF3O.C2H6.CH4/c2*1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-3(5)7-4(2)6;3-2(4,5)1-6;1-2;/h2*4-5,7,10-12H,1-3,6,8-9H2;1-2H3;1H;1-2H3;1H4/i;;;;1D
• InChIKey: LXEAXOCAVDTKRR-YGJXFZMTSA-N
• XLogP: 9.43
• TPSA: 172.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.95
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde (CID 159482462) is acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.CC(=O)OC(C)=O.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is LXEAXOCAVDTKRR-YGJXFZMTSA-N. The full InChI is InChI=1S/2C17H18N4O.C4H6O3.C2HF3O.C2H6.CH4/c2*1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-3(5)7-4(2)6;3-2(4,5)1-6;1-2;/h2*4-5,7,10-12H,1-3,6,8-9H2;1-2H3;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 835.95 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;bis(8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine);deuterioethane;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159482462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).