1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane

C20H28F18N6O12S6 — CID 101001012

IUPAC1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
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)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H28F18N6O12S6/c21-15(22,23)57(45,46)39-3-1-5-41(59(49,50)17(27,28)29)9-11-43(61(53,54)19(33,34)35)13-14-44(62(55,56)20(36,37)38)12-10-42(60(51,52)18(30,31)32)6-2-4-40(8-7-39)58(47,48)16(24,25)26/h1-14H2
InChIKeyNOMVMJXZRIUBTJ-UHFFFAOYSA-N
MW1078.84 g/mol
LogP1.69
Rot. Bonds6

About 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane

1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane (PubChem CID 101001012) has the molecular formula C20H28F18N6O12S6 and a molecular weight of 1078.84 g/mol. Its IUPAC name is 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane.

Molecular Properties

Compound Name1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
PubChem CID101001012
Molecular FormulaC20H28F18N6O12S6
Molecular Weight1078.84 g/mol
Exact Mass1077.98
IUPAC Name1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane
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)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C20H28F18N6O12S6/c21-15(22,23)57(45,46)39-3-1-5-41(59(49,50)17(27,28)29)9-11-43(61(53,54)19(33,34)35)13-14-44(62(55,56)20(36,37)38)12-10-42(60(51,52)18(30,31)32)6-2-4-40(8-7-39)58(47,48)16(24,25)26/h1-14H2
InChIKeyNOMVMJXZRIUBTJ-UHFFFAOYSA-N
XLogP1.69
TPSA224.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.84
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
The IUPAC name of 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane (CID 101001012) is 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane.
What is the SMILES notation for 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
The canonical SMILES for 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane 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)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 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
The InChIKey is NOMVMJXZRIUBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F18N6O12S6/c21-15(22,23)57(45,46)39-3-1-5-41(59(49,50)17(27,28)29)9-11-43(61(53,54)19(33,34)35)13-14-44(62(55,56)20(36,37)38)12-10-42(60(51,52)18(30,31)32)6-2-4-40(8-7-39)58(47,48)16(24,25)26/h1-14H2.
What are the key properties of 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane?
1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane has a molecular weight of 1078.84 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,14,17-hexakis(trifluoromethylsulfonyl)-1,4,7,10,14,17-hexazacycloicosane is sourced from PubChem (CID 101001012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).