1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane

C23H32F21N7 — CID 86667391

IUPAC1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
SMILESFC(F)(F)N1CCCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CC1
InChIInChI=1S/C23H32F21N7/c24-17(25,26)45-3-1-5-47(19(30,31)32)9-11-49(21(36,37)38)13-15-51(23(42,43)44)16-14-50(22(39,40)41)12-10-48(20(33,34)35)6-2-4-46(8-7-45)18(27,28)29/h1-16H2
InChIKeySBDMARFQTJONEV-UHFFFAOYSA-N
MW805.52 g/mol
LogP6.53
Rot. Bonds

About 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane

1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane (PubChem CID 86667391) has the molecular formula C23H32F21N7 and a molecular weight of 805.52 g/mol. Its IUPAC name is 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane.

Molecular Properties

Compound Name1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
PubChem CID86667391
Molecular FormulaC23H32F21N7
Molecular Weight805.52 g/mol
Exact Mass805.24
IUPAC Name1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane
SMILESFC(F)(F)N1CCCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CC1
InChIInChI=1S/C23H32F21N7/c24-17(25,26)45-3-1-5-47(19(30,31)32)9-11-49(21(36,37)38)13-15-51(23(42,43)44)16-14-50(22(39,40)41)12-10-48(20(33,34)35)6-2-4-46(8-7-45)18(27,28)29/h1-16H2
InChIKeySBDMARFQTJONEV-UHFFFAOYSA-N
XLogP6.53
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The IUPAC name of 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane (CID 86667391) is 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane.
What is the SMILES notation for 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The canonical SMILES for 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane is FC(F)(F)N1CCCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCN(C(F)(F)F)CCCN(C(F)(F)F)CC1.
What is the InChIKey of 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
The InChIKey is SBDMARFQTJONEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F21N7/c24-17(25,26)45-3-1-5-47(19(30,31)32)9-11-49(21(36,37)38)13-15-51(23(42,43)44)16-14-50(22(39,40)41)12-10-48(20(33,34)35)6-2-4-46(8-7-45)18(27,28)29/h1-16H2.
What are the key properties of 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane?
1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane has a molecular weight of 805.52 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,17,20-heptakis(trifluoromethyl)-1,4,7,10,13,17,20-heptazacyclotricosane is sourced from PubChem (CID 86667391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).