7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane

C29H34F26N2O3 — CID 101033486

IUPAC7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN1CCCCCOCCOCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C29H34F26N2O3/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)4-7-56-6-2-1-3-12-58-16-17-60-15-11-57(10-14-59-13-9-56)8-5-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h1-17H2
InChIKeyILJHFVKVQUGXKO-UHFFFAOYSA-N
MW952.55 g/mol
LogP10.08
Rot. Bonds14

About 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane

7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane (PubChem CID 101033486) has the molecular formula C29H34F26N2O3 and a molecular weight of 952.55 g/mol. Its IUPAC name is 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane.

Molecular Properties

Compound Name7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane
PubChem CID101033486
Molecular FormulaC29H34F26N2O3
Molecular Weight952.55 g/mol
Exact Mass952.22
IUPAC Name7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN1CCCCCOCCOCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C29H34F26N2O3/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)4-7-56-6-2-1-3-12-58-16-17-60-15-11-57(10-14-59-13-9-56)8-5-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h1-17H2
InChIKeyILJHFVKVQUGXKO-UHFFFAOYSA-N
XLogP10.08
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.55
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane?
The IUPAC name of 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane (CID 101033486) is 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane.
What is the SMILES notation for 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane?
The canonical SMILES for 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCN1CCCCCOCCOCCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1.
What is the InChIKey of 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane?
The InChIKey is ILJHFVKVQUGXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F26N2O3/c30-18(31,20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)52)4-7-56-6-2-1-3-12-58-16-17-60-15-11-57(10-14-59-13-9-56)8-5-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(53,54)55/h1-17H2.
What are the key properties of 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane?
7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane has a molecular weight of 952.55 g/mol, XLogP of 10.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,4,10-trioxa-7,13-diazacyclooctadecane is sourced from PubChem (CID 101033486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).