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Molecule
6′-(Diethylamino)-2′-[(2,4-Dimethylphenyl)Amino]-3′-Methylspiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 36431-22-8 · C33H32N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36431-22-8
- Molecular Formula
- C33H32N2O3
- Molecular Mass
- 504.63 g/mol
Identifiers
CAS Registry Number
36431-22-8
SMILES
CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccc(C)cc3C)cc1C21OC(=O)c2ccccc21
InChI Key
GFGSEGIRJFDXFP-UHFFFAOYSA-N
InChI
InChI=1S/C33H32N2O3/c1-6-35(7-2)23-13-14-26-31(18-23)37-30-17-22(5)29(34-28-15-12-20(3)16-21(28)4)19-27(30)33(26)25-11-9-8-10-24(25)32(36)38-33/h8-19,34H,6-7H2,1-5H3
Names and Synonyms
- 6′-(Diethylamino)-2′-[(2,4-Dimethylphenyl)Amino]-3′-Methylspiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One Systematic Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-(diethylamino)-2′-[(2,4-dimethylphenyl)amino]-3′-methyl- Synonym
- 6′-(Diethylamino)-2′-[(2,4-dimethylphenyl)amino]-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- 3-Diethylamino-6-methyl-7-(2′,4′-dimethylanilino)fluoran Synonym
- 3-Diethylamino-6-methyl-7-(2,4-xylidino)fluoran Synonym
- Yamamoto Black 15 Synonym
- BK 15 Synonym
- WinCon 15 Synonym
- Black XV Synonym
- Chameleon Black 15 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.63 g/mol | CAS Common Chemistry |
| 504.6300000000003 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC5=CC=C(C=C5C)C)C)N(CC)CC)C=6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C33H32N2O3/c1-6-35(7-2)23-13-14-26-31(18-23)37-30-17-22(5)29(34-28-15-12-20(3)16-21(28)4)19-27(30)33(26)25-11-9-8-10-24(25)32(36)38-33/h8-19,34H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFGSEGIRJFDXFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6′-(Diethylamino)-2′-[(2,4-dimethylphenyl)amino]-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 50.800000000000004 Ų | RDKit |
| 50.8 Ų | RDKit | |
| 50.57 Ų | chempirical lib | |
| LogP | 7.769660000000008 | RDKit |
| 7.7697 | RDKit | |
| Molar Refractivity | 152.19419999999974 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2424 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 504.2412928839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 504.63 g/mol. Edit any field — others recompute live.
