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Molecule
4,4′,4′′-Triphenylmethane Triisocyanate
CAS: 2422-91-5 · C22H13N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2422-91-5
- Molecular Formula
- C22H13N3O3
- Molecular Mass
- 367.36 g/mol
Identifiers
CAS Registry Number
2422-91-5
SMILES
O=C=Nc1ccc(C(c2ccc(N=C=O)cc2)c2ccc(N=C=O)cc2)cc1
InChI Key
LTIKIBFTASQKMM-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′,4′′-Triphenylmethane Triisocyanate Synonym
- Benzene, 1,1′,1′′-methylidynetris[4-isocyanato- Synonym
- Isocyanic acid, methylidynetri-p-phenylene ester Synonym
- Methane, tris(p-isocyanatophenyl)- Synonym
- 1,1′,1′′-Methylidynetris[4-isocyanatobenzene] Synonym
- 4,4′,4′′-Triphenylmethane triisocyanate Synonym
- Tris(4-isocyanatophenyl)methane Synonym
- Tris(p-isocyanatophenyl)methane Synonym
- 4,4′,4′′-Triisocyanatotriphenylmethane Synonym
- Methylidynetri-p-phenylene isocyanate Synonym
- Triphenylmethane-4,4′,4′′-triyl triisocyanate Synonym
- TTI Synonym
- JQ 1 Synonym
- 1-[Bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.36 g/mol | CAS Common Chemistry |
| 367.3640000000001 g/mol | RDKit | |
| 367.364 g/mol | RDKit | |
| 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 |
| 88.29 Ų | RDKit | |
| LogP | 4.7687000000000035 | RDKit |
| 4.7687 | RDKit | |
| Molar Refractivity | 103.61550000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 367.095691276 g/mol | RDKit |
| Boiling Point | 265 °C @ 1.0-1.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 367.36 g/mol. Edit any field — others recompute live.
