2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid

C34H61F3N8O2Si — CID 173308974

About 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid (PubChem CID 173308974) has the molecular formula C34H61F3N8O2Si and a molecular weight of 699.00 g/mol. Its IUPAC name is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid
• PubChem CID: 173308974
• Molecular Formula: C34H61F3N8O2Si
• Molecular Weight: 699.00 g/mol
• Exact Mass: 698.46
• IUPAC Name: 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid
• SMILES: C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O=C(O)C(F)(F)F.[SiH4]
• InChI: InChI=1S/C32H56N8.C2HF3O2.H4Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-2(4,5)1(6)7;/h17-40H,1-16H2;(H,6,7);1H4
• InChIKey: HUPUOIOEBIROPS-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 133.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.00
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid (CID 173308974) is 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O=C(O)C(F)(F)F.[SiH4].

What is the InChIKey of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid?

The InChIKey is HUPUOIOEBIROPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.C2HF3O2.H4Si/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;3-2(4,5)1(6)7;/h17-40H,1-16H2;(H,6,7);1H4.

What are the key properties of 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid?

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid has a molecular weight of 699.00 g/mol, XLogP of 1.79, 0 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173308974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).