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Molecule
6′-[Ethyl(3-Methylbutyl)Amino]-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 70516-41-5 · C34H34N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70516-41-5
- Molecular Formula
- C34H34N2O3
- Molecular Mass
- 518.66 g/mol
Identifiers
CAS Registry Number
70516-41-5
SMILES
CCN(CCC(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChI Key
HUSIBQLZEMMTCQ-UHFFFAOYSA-N
InChI
InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3
Names and Synonyms
- 6′-[Ethyl(3-Methylbutyl)Amino]-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One Systematic Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-[ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)- Synonym
- 6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- 3-(N-Ethyl-N-isoamylamino)-6-methyl-7-anilinofluoran Synonym
- 6′-(N-Isoamyl-N-ethylamino)-3′-methyl-2′-phenylaminofluoran Synonym
- 3′-(N-Ethyl-N-isoamylamino)-6′-methyl-7′-(phenylamino)fluoran Synonym
- 3′-(N-Ethyl-N-isoamylamino)-6′-methyl-7′-anilinofluoran Synonym
- S 205 Synonym
- S 205 (dye) Synonym
- 3-(N-Ethyl-N-isoamylamino)-6-methyl-7-phenylaminofluoran Synonym
- 3-(N-Isoamyl-N-ethylamino)-6-methyl-7-anilinofluoran Synonym
- 3-(N-Ethyl-N-isopentylamino)-6-methyl-7-anilinofluoran Synonym
- 3-(N-Isopentyl-N-ethylamino)-6-methyl-7-anilinofluoran Synonym
- 2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran Synonym
- S 205 Black Synonym
- Yamada S 205 Synonym
- 6-(N-Iso-amyl-N-ethylamino)-3-methyl-2-anilinofluoran Synonym
- Wincon 205 Synonym
- 2′-Anilino-6′-[ethyl(3-methylbutyl)amino]-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.66 g/mol | CAS Common Chemistry |
| 518.6570000000002 g/mol | RDKit | |
| 518.657 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(CC)CCC(C)C)C=6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUSIBQLZEMMTCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | 6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 50.800000000000004 Ų | RDKit |
| 50.8 Ų | RDKit | |
| 50.57 Ų | chempirical lib | |
| LogP | 8.179020000000007 | RDKit |
| 8.179 | RDKit | |
| Molar Refractivity | 156.50119999999967 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2647 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 518.256942948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 518.66 g/mol. Edit any field — others recompute live.
