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Molecule
N1,N1,N4,N4-Tetrakis[4-(Dibutylamino)Phenyl]-1,4-Benzenediamine
CAS: 4182-80-3 · C62H92N6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4182-80-3
- Molecular Formula
- C62H92N6
- Molecular Mass
- 921.46 g/mol
Identifiers
CAS Registry Number
4182-80-3
SMILES
CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC)cc2)c2ccc(N(c3ccc(N(CCCC)CCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1
InChI Key
GVNSFLFOZIYBPH-UHFFFAOYSA-N
InChI
InChI=1S/C62H92N6/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8/h25-44H,9-24,45-52H2,1-8H3
Names and Synonyms
- N1,N1,N4,N4-Tetrakis[4-(Dibutylamino)Phenyl]-1,4-Benzenediamine Systematic Name
- 1,4-Benzenediamine, N1,N1,N4,N4-tetrakis[4-(dibutylamino)phenyl]- Synonym
- p-Phenylenediamine, N,N,N′,N′-tetrakis[p-(dibutylamino)phenyl]- Synonym
- 1,4-Benzenediamine, N,N,N′,N′-tetrakis[4-(dibutylamino)phenyl]- Synonym
- N1,N1,N4,N4-Tetrakis[4-(dibutylamino)phenyl]-1,4-benzenediamine Synonym
- NIR-AM 1 Synonym
- N,N,N′,N′-Tetrakis[p-(dibutylamino)phenyl]-p-phenylenediamine Synonym
- N,N,N′,N′-Tetrakis[p-(dibutylamino)phenyl]-1,4-phenylenediamine Synonym
- N,N,N′,N′-Tetrakis(4-dibutylaminophenyl)-p-phenylenediamine Synonym
- 1-N,1-N-Dibutyl-4-N-[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-4-N-[4-(dibutylamino)phenyl]benzene-1,4-diamine Synonym
- 1,4-Benzenediamine N1,N1,N4,N4-tetrakis[4-(dibutylamino)phenyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 921.46 g/mol | CAS Common Chemistry |
| 921.4599999999994 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)N(CCCC)CCCC)N(C4=CC=C(C=C4)N(CCCC)CCCC)C5=CC=C(C=C5)N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C62H92N6/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8/h25-44H,9-24,45-52H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVNSFLFOZIYBPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C | CAS Common Chemistry |
| Name | N1,N1,N4,N4-Tetrakis[4-(dibutylamino)phenyl]-1,4-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 34 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 19.440000000000005 Ų | RDKit |
| 19.44 Ų | RDKit | |
| 18.06 Ų | chempirical lib | |
| LogP | 18.25259999999998 | RDKit |
| 18.2526 | RDKit | |
| Molar Refractivity | 303.924 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5161 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 920.738346944 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 = 921.46 g/mol. Edit any field — others recompute live.
