2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine

C24H12F30I3N3 — CID 11073264

IUPAC2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine
SMILESFC(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)n1
InChIInChI=1S/C24H12F30I3N3/c25-10(26,1-4-55)16(37,38)22(49,50)19(43,44)13(31,32)7-58-8(14(33,34)20(45,46)23(51,52)17(39,40)11(27,28)2-5-56)60-9(59-7)15(35,36)21(47,48)24(53,54)18(41,42)12(29,30)3-6-57/h1-6H2
InChIKeyCGCCMWBSQQMBTR-UHFFFAOYSA-N
MW1293.03 g/mol
LogP13.25
Rot. Bonds21

About 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine

2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine (PubChem CID 11073264) has the molecular formula C24H12F30I3N3 and a molecular weight of 1293.03 g/mol. Its IUPAC name is 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine
PubChem CID11073264
Molecular FormulaC24H12F30I3N3
Molecular Weight1293.03 g/mol
Exact Mass1292.77
IUPAC Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine
SMILESFC(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)n1
InChIInChI=1S/C24H12F30I3N3/c25-10(26,1-4-55)16(37,38)22(49,50)19(43,44)13(31,32)7-58-8(14(33,34)20(45,46)23(51,52)17(39,40)11(27,28)2-5-56)60-9(59-7)15(35,36)21(47,48)24(53,54)18(41,42)12(29,30)3-6-57/h1-6H2
InChIKeyCGCCMWBSQQMBTR-UHFFFAOYSA-N
XLogP13.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001293.03
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine (CID 11073264) is 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine is FC(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI)n1.
What is the InChIKey of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine?
The InChIKey is CGCCMWBSQQMBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F30I3N3/c25-10(26,1-4-55)16(37,38)22(49,50)19(43,44)13(31,32)7-58-8(14(33,34)20(45,46)23(51,52)17(39,40)11(27,28)2-5-56)60-9(59-7)15(35,36)21(47,48)24(53,54)18(41,42)12(29,30)3-6-57/h1-6H2.
What are the key properties of 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine?
2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine has a molecular weight of 1293.03 g/mol, XLogP of 13.25, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5-decafluoro-7-iodoheptyl)-1,3,5-triazine is sourced from PubChem (CID 11073264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).