5-(2,2,3,3-tetrafluoropropoxy)-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

C35H58F4N8O — CID 173351591

IUPAC5-(2,2,3,3-tetrafluoropropoxy)-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
SMILESFC(F)C(F)(F)COC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C35H58F4N8O/c36-34(37)35(38,39)16-48-24-15-7-14-23-25(24)33-46-31-22-13-6-5-12-21(22)29(44-31)42-27-18-9-2-1-8-17(18)26(40-27)41-28-19-10-3-4-11-20(19)30(43-28)45-32(23)47-33/h17-34,40-47H,1-16H2
InChIKeyDSOHTSKINIAOPE-UHFFFAOYSA-N
MW682.90 g/mol
LogP3.50
Rot. Bonds4

About 5-(2,2,3,3-tetrafluoropropoxy)-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

5-(2,2,3,3-tetrafluoropropoxy)-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 (PubChem CID 173351591) has the molecular formula C35H58F4N8O and a molecular weight of 682.90 g/mol. Its IUPAC name is 5-(2,2,3,3-tetrafluoropropoxy)-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.

Molecular Properties

Compound Name5-(2,2,3,3-tetrafluoropropoxy)-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
PubChem CID173351591
Molecular FormulaC35H58F4N8O
Molecular Weight682.90 g/mol
Exact Mass682.47
IUPAC Name5-(2,2,3,3-tetrafluoropropoxy)-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
SMILESFC(F)C(F)(F)COC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
InChIInChI=1S/C35H58F4N8O/c36-34(37)35(38,39)16-48-24-15-7-14-23-25(24)33-46-31-22-13-6-5-12-21(22)29(44-31)42-27-18-9-2-1-8-17(18)26(40-27)41-28-19-10-3-4-11-20(19)30(43-28)45-32(23)47-33/h17-34,40-47H,1-16H2
InChIKeyDSOHTSKINIAOPE-UHFFFAOYSA-N
XLogP3.50
TPSA105.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 53.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(2,2,3,3-tetrafluoropropoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3-tetrafluoropropoxy)-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?
The IUPAC name of 5-(2,2,3,3-tetrafluoropropoxy)-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 (CID 173351591) is 5-(2,2,3,3-tetrafluoropropoxy)-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.
What is the SMILES notation for 5-(2,2,3,3-tetrafluoropropoxy)-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?
The canonical SMILES for 5-(2,2,3,3-tetrafluoropropoxy)-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 is FC(F)C(F)(F)COC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.
What is the InChIKey of 5-(2,2,3,3-tetrafluoropropoxy)-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?
The InChIKey is DSOHTSKINIAOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58F4N8O/c36-34(37)35(38,39)16-48-24-15-7-14-23-25(24)33-46-31-22-13-6-5-12-21(22)29(44-31)42-27-18-9-2-1-8-17(18)26(40-27)41-28-19-10-3-4-11-20(19)30(43-28)45-32(23)47-33/h17-34,40-47H,1-16H2.
What are the key properties of 5-(2,2,3,3-tetrafluoropropoxy)-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?
5-(2,2,3,3-tetrafluoropropoxy)-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 has a molecular weight of 682.90 g/mol, XLogP of 3.50, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3-tetrafluoropropoxy)-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 is sourced from PubChem (CID 173351591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).