6′-(Dibutylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one

C₃₅H₃₆N₂O₃CAS 89331-94-2532.68 g/mol

Open in Covalent MOL file

Ester Ether Lactone Secondary amine Tertiary amine

Properties

Molecular formula: C₃₅H₃₆N₂O₃
Molar mass: 532.68 g/mol
Exact mass: 532.2726 Da
Melting point: 80–150 °C
logP: 8.71Crippen estimate
Polar surface area: 50.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 9

Hazards

H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P273, P501

Identifiers

CAS number

89331-94-2

SMILES

CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21

InChIKey

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

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Names and synonyms

25 names · show all

Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-(dibutylamino)-3′-methyl-2′-(phenylamino)-
3-Di-n-butylamino-6-methyl-7-anilinofluoran
3′-(Dibutylamino)-6′-methyl-7′-anilinofluoran
7′-Anilino-3′-(dibutylamino)-6′-methylfluoran
ODB 2
7-Anilino-3-(dibutylamino)-6-methylfluoran
3-Dibutylamino-6-methyl-7-phenylaminofluoran
2-Anilino-3-methyl-6-(di-n-butylamino)fluoran
3-Dibutylamino-6-methyl-7-anilinofluoran
2-Anilino-6-di-n-butylamino-3-methylfluoran
H 638
2-Anilino-6-dibutylamino-3-methylfluoran
2-Anilino-3-methyl-6-(dibutylamino)fluoran
Copikem 34 black
Copikem 34
2′-Anilino-3′-methyl-6′-(dibutylamino)fluoran
H 272
BK 400
Pergascript black 2C
2-Phenylamino-3-methyl-6-(di-n-butylamino)fluorane
Wincon 2
Black 400
CK 68
Chameleon black 2
2′-Anilino-6′-(dibutylamino)-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one

Work with 6′-(Dibutylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6′-(Diethylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one29512-49-082 % similar 6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one70516-41-575 % similar 6′-(Diethylamino)-2′-[(2,4-dimethylphenyl)amino]-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one36431-22-867 % similar Solvent red 49509-34-258 % similar 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one630-88-645 % similar Fluorescein2321-07-543 % similar 3′,6′-Diacetylfluorescein596-09-842 % similar Sodium fluorescein518-47-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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