13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C31H49F3N4O5Si2 — CID 140773219

About 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 140773219) has the molecular formula C31H49F3N4O5Si2 and a molecular weight of 670.92 g/mol. Its IUPAC name is 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

• Compound Name: 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
• PubChem CID: 140773219
• Molecular Formula: C31H49F3N4O5Si2
• Molecular Weight: 670.92 g/mol
• Exact Mass: 670.32
• IUPAC Name: 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
• SMILES: C[Si](C)(C)CCOCn1c(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c2n(C2CCC(COCCC(F)(F)F)CC2)c1=O
• InChI: InChI=1S/C31H49F3N4O5Si2/c1-44(2,3)17-15-42-21-36-13-11-25-27-26(19-35-28(25)36)29(39)37(22-43-16-18-45(4,5)6)30(40)38(27)24-9-7-23(8-10-24)20-41-14-12-31(32,33)34/h11,13,19,23-24H,7-10,12,14-18,20-22H2,1-6H3
• InChIKey: HOPLGTBFPPOHHG-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 89.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.92
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The IUPAC name of 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 140773219) is 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

What is the SMILES notation for 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The canonical SMILES for 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is C[Si](C)(C)CCOCn1c(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c2n(C2CCC(COCCC(F)(F)F)CC2)c1=O.

What is the InChIKey of 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

The InChIKey is HOPLGTBFPPOHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F3N4O5Si2/c1-44(2,3)17-15-42-21-36-13-11-25-27-26(19-35-28(25)36)29(39)37(22-43-16-18-45(4,5)6)30(40)38(27)24-9-7-23(8-10-24)20-41-14-12-31(32,33)34/h11,13,19,23-24H,7-10,12,14-18,20-22H2,1-6H3.

What are the key properties of 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?

13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 670.92 g/mol, XLogP of 6.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(3,3,3-trifluoropropoxymethyl)cyclohexyl]-5,11-bis(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 140773219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).