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Molecule
N,N,N′,N′-Tetra(4-Methylphenyl)-1,1′-Biphenyl-4,4′-Diamine
CAS: 76185-65-4 · C40H36N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76185-65-4
- Molecular Formula
- C40H36N2
- Molecular Mass
- 544.74 g/mol
Identifiers
CAS Registry Number
76185-65-4
SMILES
Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1
InChI Key
MVIXNQZIMMIGEL-UHFFFAOYSA-N
InChI
InChI=1S/C40H36N2/c1-29-5-17-35(18-6-29)41(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)34-15-27-40(28-16-34)42(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28H,1-4H3
Names and Synonyms
- N,N,N′,N′-Tetra(4-Methylphenyl)-1,1′-Biphenyl-4,4′-Diamine Systematic Name
- [1,1′-Biphenyl]-4,4′-diamine, N4,N4,N4′,N4′-tetrakis(4-methylphenyl)- Synonym
- [1,1′-Biphenyl]-4,4′-diamine, N,N,N′,N′-tetrakis(4-methylphenyl)- Synonym
- Benzidine, N,N,N′,N′-tetra-p-tolyl- Synonym
- N,N′,N′′,N′′′-Tetrakis(4-methylphenyl)-(1,1′-biphenyl)-4,4′-diamine Synonym
- N,N,N′,N′-Tetra-p-tolyl-(1,1′-biphenyl)-4,4′-diamine Synonym
- TTB Synonym
- N,N,N′,N′-Tetrakis(4-methylphenyl)benzidine Synonym
- OSA 6140 Synonym
- N,N,N′,N′-Tetra(4-methylphenyl)-1,1′-biphenyl-4,4′-diamine Synonym
- Tetra-p-tolylbiphenyl-4,4′-diamine Synonym
- T 2269 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.74 g/mol | CAS Common Chemistry |
| 544.7420000000003 g/mol | RDKit | |
| 544.742 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1C=2C=CC(=CC2)N(C3=CC=C(C=C3)C)C4=CC=C(C=C4)C)N(C5=CC=C(C=C5)C)C6=CC=C(C=C6)C | CAS Common Chemistry |
| InChI | InChI=1S/C40H36N2/c1-29-5-17-35(18-6-29)41(36-19-7-30(2)8-20-36)39-25-13-33(14-26-39)34-15-27-40(28-16-34)42(37-21-9-31(3)10-22-37)38-23-11-32(4)12-24-38/h5-28H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVIXNQZIMMIGEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | N,N,N′,N′-Tetra(4-methylphenyl)-1,1′-biphenyl-4,4′-diamine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 11.526879999999986 | RDKit |
| 11.5269 | RDKit | |
| Molar Refractivity | 180.19199999999947 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 544.287849152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 544.74 g/mol. Edit any field — others recompute live.
