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Molecule
2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Nonadecafluorononyl)-1,3,5-Triazine
CAS: 57101-59-4 · C30F57N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57101-59-4
- Molecular Formula
- C30F57N3
- Molecular Mass
- 1485.24 g/mol
Identifiers
CAS Registry Number
57101-59-4
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChI Key
RTAZGRONMASOMW-UHFFFAOYSA-N
InChI
InChI=1S/C30F57N3/c31-4(32,7(37,38)10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)81)1-88-2(5(33,34)8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(82,83)84)90-3(89-1)6(35,36)9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(85,86)87
Names and Synonyms
- 2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Nonadecafluorononyl)-1,3,5-Triazine Synonym
- 1,3,5-Triazine, 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)- Synonym
- 1,3,5-Triazine, 2,4,6-tris(nonadecafluorononyl)- Synonym
- 2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1485.24 g/mol | CAS Common Chemistry |
| 1485.2370000000012 g/mol | RDKit | |
| 1485.237 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C=1N=C(N=C(N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C30F57N3/c31-4(32,7(37,38)10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)81)1-88-2(5(33,34)8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(82,83)84)90-3(89-1)6(35,36)9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(85,86)87 | CAS Common Chemistry |
| InChI Key | InChIKey=RTAZGRONMASOMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 90 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 18.175199999999997 | RDKit |
| 18.1752 | RDKit | |
| Molar Refractivity | 153.56100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 1484.91820554 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1485.24 g/mol. Edit any field — others recompute live.
