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Molecule
1,1′-Bis[(Di-4-Tolylamino)Phenyl]Cyclohexane
CAS: 58473-78-2 · C46H46N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58473-78-2
- Molecular Formula
- C46H46N2
- Molecular Mass
- 626.89 g/mol
Identifiers
CAS Registry Number
58473-78-2
SMILES
Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)CCCCC3)cc2)cc1
InChI Key
ZOKIJILZFXPFTO-UHFFFAOYSA-N
InChI
InChI=1S/C46H46N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-31H,5-7,32-33H2,1-4H3
Names and Synonyms
- 1,1′-Bis[(Di-4-Tolylamino)Phenyl]Cyclohexane Systematic Name
- Benzenamine, 4,4′-cyclohexylidenebis[N,N-bis(4-methylphenyl)- Synonym
- 4,4′-Cyclohexylidenebis[N,N-bis(4-methylphenyl)benzenamine Synonym
- 1,1-Bis(4-di-p-tolylaminophenyl)cyclohexane Synonym
- 4,4′-Cyclohexylidenebis[N,N-di-p-tolylaniline] Synonym
- 1,1-Bis(di-4-tolylaminophenyl)cyclohexane Synonym
- TAPC Synonym
- 1,1-Bis[4-(di-4-tolylamino)phenyl]cyclohexane Synonym
- ST 755 Synonym
- 1,1-Bis[4-[N,N′-di(4-methylphenyl)amino]phenyl]cyclohexane Synonym
- 1,1′-Bis[(di-4-tolylamino)phenyl]cyclohexane Synonym
- Di[4-(N,N-ditolylamino)phenyl]cyclohexane Synonym
- 1,1-Bis[4-[N,N-di(p-tolyl)amino]phenyl]cyclohexane Synonym
- 4,4′-Cyclohexylidenebis[N,N-bis(4-methylphenyl)aniline] Synonym
- 4,4′-Cyclohexylidenebis(N,N-bis(4-methyphenyl)benzeneamine) Synonym
- 1,1-Bis-(4-(N,N-bis-(4-methylphenyl)amino)phenyl)cyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 626.89 g/mol | CAS Common Chemistry |
| 626.8879999999999 g/mol | RDKit | |
| 626.888 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C=CC1N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C4(C5=CC=C(C=C5)N(C6=CC=C(C=C6)C)C7=CC=C(C=C7)C)CCCCC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C46H46N2/c1-34-8-20-40(21-9-34)47(41-22-10-35(2)11-23-41)44-28-16-38(17-29-44)46(32-6-5-7-33-46)39-18-30-45(31-19-39)48(42-24-12-36(3)13-25-42)43-26-14-37(4)15-27-43/h8-31H,5-7,32-33H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOKIJILZFXPFTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-Bis[(di-4-tolylamino)phenyl]cyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 13.110079999999977 | RDKit |
| 13.1101 | RDKit | |
| Molar Refractivity | 205.0629999999993 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 626.366099472 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 |
|---|
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 = 626.89 g/mol. Edit any field — others recompute live.
