1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane

C17H24F15N5O10S5 — CID 101001011

IUPAC1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
SMILESO=S(=O)(N1CCCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H24F15N5O10S5/c18-13(19,20)48(38,39)33-3-1-5-35(50(42,43)15(24,25)26)9-11-37(52(46,47)17(30,31)32)12-10-36(51(44,45)16(27,28)29)6-2-4-34(8-7-33)49(40,41)14(21,22)23/h1-12H2
InChIKeyGZJHMLJQMVFOND-UHFFFAOYSA-N
MW903.71 g/mol
LogP1.54
Rot. Bonds5

About 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane

1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane (PubChem CID 101001011) has the molecular formula C17H24F15N5O10S5 and a molecular weight of 903.71 g/mol. Its IUPAC name is 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane.

Molecular Properties

Compound Name1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
PubChem CID101001011
Molecular FormulaC17H24F15N5O10S5
Molecular Weight903.71 g/mol
Exact Mass902.99
IUPAC Name1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane
SMILESO=S(=O)(N1CCCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C17H24F15N5O10S5/c18-13(19,20)48(38,39)33-3-1-5-35(50(42,43)15(24,25)26)9-11-37(52(46,47)17(30,31)32)12-10-36(51(44,45)16(27,28)29)6-2-4-34(8-7-33)49(40,41)14(21,22)23/h1-12H2
InChIKeyGZJHMLJQMVFOND-UHFFFAOYSA-N
XLogP1.54
TPSA186.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500903.71
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
The IUPAC name of 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane (CID 101001011) is 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane.
What is the SMILES notation for 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
The canonical SMILES for 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane is O=S(=O)(N1CCCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
The InChIKey is GZJHMLJQMVFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F15N5O10S5/c18-13(19,20)48(38,39)33-3-1-5-35(50(42,43)15(24,25)26)9-11-37(52(46,47)17(30,31)32)12-10-36(51(44,45)16(27,28)29)6-2-4-34(8-7-33)49(40,41)14(21,22)23/h1-12H2.
What are the key properties of 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane?
1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane has a molecular weight of 903.71 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,11,14-pentakis(trifluoromethylsulfonyl)-1,4,7,11,14-pentazacycloheptadecane is sourced from PubChem (CID 101001011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).