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29512-46-7

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Basic Information
CAS No.: 29512-46-7
Name: 6'-(diethylamino)-2'-(phenylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
Molecular Structure:
Molecular Structure of 29512-46-7 (6'-(diethylamino)-2'-(phenylamino)spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one)
Formula: C30H26N2O3
Molecular Weight: 462.53904
Synonyms: Fluoran,2'-anilino-6'-(diethylamino)- (8CI);2-Phenylamino-6-diethylaminofluoran;2'-Anilino-6'-diethylaminofluoran;3-Diethylamino-7-anilinofluoran;6'-Diethylamino-2'-anilinofluoran;7-Anilino-3-(diethylamino)fluoran;
EINECS: 249-675-5
Density: 1.32 g/cm3
Boiling Point: 671.2 °C at 760 mmHg
Flash Point: 359.7 °C
PSA: 50.80000
LogP: 6.91740
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Specification

The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-(diethylamino)-2'-(phenylamino)-, with the CAS registry number 29512-46-7, is also known as 6'-(Diethylamino)-2'-(phenylamino)spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one. Its EINECS registry number is 249-675-5. This chemical's molecular formula is C30H26N2O3 and molecular weight is 462.53904. Its IUPAC name is called 2'-anilino-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Physical properties of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-(diethylamino)-2'-(phenylamino)-: (1)ACD/LogP: 6.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.02; (4)ACD/LogD (pH 7.4): 6.21; (5)ACD/BCF (pH 5.5): 19730.53; (6)ACD/BCF (pH 7.4): 30705.89; (7)ACD/KOC (pH 5.5): 36355.87; (8)ACD/KOC (pH 7.4): 56579.28; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.703; (13)Molar Refractivity: 135.69 cm3; (14)Molar Volume: 349.7 cm3; (15)Surface Tension: 65.3 dyne/cm; (16)Density: 1.32 g/cm3; (17)Flash Point: 359.7 °C; (18)Enthalpy of Vaporization: 98.62 kJ/mol; (19)Boiling Point: 671.2 °C at 760 mmHg; (20)Vapour Pressure: 7.04E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC5(c1ccccc12)c6ccc(N(CC)CC)cc6Oc4ccc(Nc3ccccc3)cc45
(2)InChI: InChI=1/C30H26N2O3/c1-3-32(4-2)22-15-16-25-28(19-22)34-27-17-14-21(31-20-10-6-5-7-11-20)18-26(27)30(25)24-13-9-8-12-23(24)29(33)35-30/h5-19,31H,3-4H2,1-2H3
(3)InChIKey: SVTBGPICDZDBFU-UHFFFAOYAM