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Pergascript Red I 6B
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Name

Pergascript Red I 6B

 EINECS 256-524-7
CAS No. 50292-95-0 Density 1.09 g/cm3
PSA 36.16000 LogP 11.39610
Solubility N/A Melting Point 91-94ºC
Formula C42H52N2O2 Boiling Point 752.6 °C at 760 mmHg
Molecular Weight 616.887 Flash Point 409 °C
Transport Information N/A Appearance White to fluorescent powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 50292-95-0 (Pergascript Red I 6B) Hazard Symbols N/A
Synonyms

3,3-Bis(1-octyl-2-methylindol-3-yl)phthalide;3,3-Bis(1'-octyl-2'-methylindol-3'-yl)phthalide;3,3-Bis(2-methyl-1-octyl-3-indolyl)phthalide;3,3'-Bis(1-n-octyl-2-methylindol-3-yl)phthalide;3,3'-Bis(1-octyl-2-methylindol-3-yl)phthalide;I 6B;Pergascript I 6B;Pergascript Red I 6B;Red I 6B;Specialty Red 16;

Article Data 3

Pergascript Red I 6B Synthetic route

1892-29-1

bis(2-hydroxyethyl) disulfide

104-15-4

toluene-4-sulfonic acid

50292-95-0

3,3-bis(1'-n-octyl-2'-methylindol-3'-yl)-phthalide

2C7H7O3S(1-)*C88H112N4O4S2(2+)

Conditions
ConditionsYield
In chloroform for 96h; Heating / reflux;

Pergascript Red I 6B Specification

The Pergascript Red I 6B with cas registry number of 50292-95-0, has the systematic name of 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-2-benzofuran-1(3H)-one. And its IUPAC name is 3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one. Besides this, it is also named 1(3H)-isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-.

Physical properties about this chemical are: (1)ACD/LogP: 13.11; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.11; (4)ACD/LogD (pH 7.4): 13.11; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 36.16 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 190.76 cm3; (15)Molar Volume: 563.5 cm3; (16)Polarizability: 75.62×10-24cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Enthalpy of Vaporization: 109.67 kJ/mol; (19)Vapour Pressure: 1.56E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C2OC(c1ccccc12)(c4c3ccccc3n(c4C)CCCCCCCC)c6c5ccccc5n(c6C)CCCCCCCC;
(2)InChI: InChI=1/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3;
(3)InChIKey: XOEUNIAGBKGZLU-UHFFFAOYAY;
(4)Std. InChI: InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3;
(5)Std. InChIKey: XOEUNIAGBKGZLU-UHFFFAOYSA-N

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