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Molecule
6′-(Dibutylamino)-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 89331-94-2 · C35H36N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89331-94-2
- Molecular Formula
- C35H36N2O3
- Molecular Mass
- 532.68 g/mol
Identifiers
CAS Registry Number
89331-94-2
SMILES
CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChI Key
XAAILNNJDMIMON-UHFFFAOYSA-N
InChI
InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
Names and Synonyms
- 6′-(Dibutylamino)-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-(dibutylamino)-3′-methyl-2′-(phenylamino)- Synonym
- 6′-(Dibutylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- 3-Di-n-butylamino-6-methyl-7-anilinofluoran Synonym
- 3′-(Dibutylamino)-6′-methyl-7′-anilinofluoran Synonym
- 7′-Anilino-3′-(dibutylamino)-6′-methylfluoran Synonym
- ODB 2 Synonym
- 7-Anilino-3-(dibutylamino)-6-methylfluoran Synonym
- 3-Dibutylamino-6-methyl-7-phenylaminofluoran Synonym
- 2-Anilino-3-methyl-6-(di-n-butylamino)fluoran Synonym
- 3-Dibutylamino-6-methyl-7-anilinofluoran Synonym
- 2-Anilino-6-di-n-butylamino-3-methylfluoran Synonym
- H 638 Synonym
- 2-Anilino-6-dibutylamino-3-methylfluoran Synonym
- 2-Anilino-3-methyl-6-(dibutylamino)fluoran Synonym
- Copikem 34 Black Synonym
- Copikem 34 Synonym
- 2′-Anilino-3′-methyl-6′-(dibutylamino)fluoran Synonym
- H 272 Synonym
- BK 400 Synonym
- Pergascript Black 2C Synonym
- 2-Phenylamino-3-methyl-6-(di-n-butylamino)fluorane Synonym
- Wincon 2 Synonym
- Black 400 Synonym
- CK 68 Synonym
- Chameleon Black 2 Synonym
- 2′-Anilino-6′-(dibutylamino)-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.68 g/mol | CAS Common Chemistry |
| 532.6840000000002 g/mol | RDKit | |
| 532.684 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(CCCC)CCCC)C=6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XAAILNNJDMIMON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-150 °C | CAS Common Chemistry |
| Name | 6′-(Dibutylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 50.800000000000004 Ų | RDKit |
| 50.8 Ų | RDKit | |
| 50.57 Ų | chempirical lib | |
| LogP | 8.713220000000003 | RDKit |
| 8.7132 | RDKit | |
| Molar Refractivity | 161.18819999999963 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 532.272593012 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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40
20
0 ppm
| 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 = 532.68 g/mol. Edit any field — others recompute live.
