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4,4′,4′′-Triphenylmethane Triisocyanate
CAS: 2422-91-5 | C22H13N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2422-91-5
Molecular Formula:
C22H13N3O3
Molecular Mass:
367.36 g/mol
Names and Synonyms:
4,4′,4′′-Triphenylmethane Triisocyanate
Benzene, 1,1′,1′′-methylidynetris[4-isocyanato-
Isocyanic acid, methylidynetri-p-phenylene ester
Methane, tris(p-isocyanatophenyl)-
1,1′,1′′-Methylidynetris[4-isocyanatobenzene]
4,4′,4′′-Triphenylmethane triisocyanate
Tris(4-isocyanatophenyl)methane
Tris(p-isocyanatophenyl)methane
4,4′,4′′-Triisocyanatotriphenylmethane
Methylidynetri-p-phenylene isocyanate
Triphenylmethane-4,4′,4′′-triyl triisocyanate
TTI
JQ 1
1-[Bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene
Identifiers:
SMILES:
O=C=Nc1ccc(C(c2ccc(N=C=O)cc2)c2ccc(N=C=O)cc2)cc1
InChI:
InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H
Key Properties
Boiling Point
265 °C @ Press: 1.0-1.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.36 g/mol | CAS Common Chemistry |
| 367.3640000000001 g/mol | RDKit | |
| 367.095691276 g/mol | RDKit | |
| Boiling Point | 265 °C @ Press: 1.0-1.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(C=C1)C(C2=CC=C(N=C=O)C=C2)C3=CC=C(N=C=O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H | CAS Common Chemistry |
| InChI Key | InChIKey=LTIKIBFTASQKMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4′,4′′-Triphenylmethane triisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.28999999999999 Ų | RDKit |
| LogP | 4.7687000000000035 | RDKit |
| Molar Refractivity | 103.61550000000001 | RDKit |
