chempirical

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

C31H28N2O3CAS 29512-49-0476.58 g/mol

Open in Covalent MOL file
NONHOO
EsterEtherLactoneSecondary amineTertiary amine

Properties

Molecular formula
C31H28N2O3
Molar mass
476.58 g/mol
Exact mass
476.2100 Da
Melting point
195–197 °C
logP
7.15Crippen estimate
Polar surface area
50.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Identifiers

CAS number
29512-49-0
SMILES
CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIKey
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

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Names and synonyms

25 names · show all
  • Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-(diethylamino)-3′-methyl-2′-(phenylamino)-
  • Fluoran, 2′-anilino-6′-(diethylamino)-3′-methyl-
  • 2′-Anilino-3′-methyl-6′-(diethylamino)fluoran
  • 2′-Anilino-6′-(diethylamino)-3′-methylfluoran
  • 3-Diethylamino-6-methyl-7-(phenylamino)fluoran
  • 3′-(Diethylamino)-6′-methyl-7′-anilinofluoran
  • Copikem IV
  • Copikem 4
  • 3′-Diethylamino-6′-methyl-7′-phenylaminofluoran
  • 6′-Diethylamino-3′-methyl-2′-phenylaminofluoran
  • N 102
  • 2-Anilino-3-methyl-6-diethylaminofluoran
  • ODB
  • 3-Diethylamino-6-methyl-7-anilinofluoran
  • Yamamoto black N 102
  • Black N 102
  • Pergascript black 1C
  • Chameleon TP black 35
  • Copikem 4 black
  • 3-Diethylamino-6-methyl-7-phenylaminofluorane
  • Pergascript black IR
  • Pergascript black I-R
  • 2-Phenylamino-3-methyl-6-diethylaminofluoran
  • Chameleon black 1
  • 2′-Anilino-6′-(diethylamino)-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one

Work with 6′-(Diethylamino)-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′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one70516-41-584 % similar 6′-(Diethylamino)-2′-[(2,4-dimethylphenyl)amino]-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one36431-22-881 % similar Solvent red 49509-34-273 % similar 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one630-88-648 % similar 7,7-Bis[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-B]pyridin-5(7H)-one132467-74-447 % similar Fluorescein2321-07-545 % similar 3′,6′-Diacetylfluorescein596-09-844 % similar Sodium fluorescein518-47-843 % similar

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

Elsewhere

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