Back to Search
Molecule
6′-(Diethylamino)-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 29512-49-0 · C31H28N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29512-49-0
- Molecular Formula
- C31H28N2O3
- Molecular Mass
- 476.58 g/mol
Identifiers
CAS Registry Number
29512-49-0
SMILES
CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChI Key
WQFYAGVHZYFXDO-UHFFFAOYSA-N
InChI
InChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h6-19,32H,4-5H2,1-3H3
Names and Synonyms
- 6′-(Diethylamino)-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-(diethylamino)-3′-methyl-2′-(phenylamino)- Synonym
- Fluoran, 2′-anilino-6′-(diethylamino)-3′-methyl- Synonym
- 6′-(Diethylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- 2′-Anilino-3′-methyl-6′-(diethylamino)fluoran Synonym
- 2′-Anilino-6′-(diethylamino)-3′-methylfluoran Synonym
- 3-Diethylamino-6-methyl-7-(phenylamino)fluoran Synonym
- 3′-(Diethylamino)-6′-methyl-7′-anilinofluoran Synonym
- Copikem IV Synonym
- Copikem 4 Synonym
- 3′-Diethylamino-6′-methyl-7′-phenylaminofluoran Synonym
- 6′-Diethylamino-3′-methyl-2′-phenylaminofluoran Synonym
- N 102 Synonym
- 2-Anilino-3-methyl-6-diethylaminofluoran Synonym
- ODB Synonym
- 3-Diethylamino-6-methyl-7-anilinofluoran Synonym
- Yamamoto Black N 102 Synonym
- Black N 102 Synonym
- Pergascript Black 1C Synonym
- Chameleon TP Black 35 Synonym
- Copikem 4 Black Synonym
- 3-Diethylamino-6-methyl-7-phenylaminofluorane Synonym
- Pergascript Black IR Synonym
- Pergascript Black I-R Synonym
- 2-Phenylamino-3-methyl-6-diethylaminofluoran Synonym
- Chameleon Black 1 Synonym
- 2′-Anilino-6′-(diethylamino)-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.58 g/mol | CAS Common Chemistry |
| 476.5760000000002 g/mol | RDKit | |
| 476.576 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(CC)CC)C=6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h6-19,32H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WQFYAGVHZYFXDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-197 °C | CAS Common Chemistry |
| Name | 6′-(Diethylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 36 | 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 | 7.152820000000007 | RDKit |
| 7.1528 | RDKit | |
| Molar Refractivity | 142.72019999999983 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1935 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 476.2099927559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
External Resources
Convert
Quick conversion
MW = 476.58 g/mol. Edit any field — others recompute live.
