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63560-89-4

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Basic Information
CAS No.: 63560-89-4
Name: Neurodye DiBAC4(5)
Molecular Structure:
Molecular Structure of 63560-89-4 (Neurodye DiBAC4(5))
Formula: C29H42N4O6
Molecular Weight: 542.67
Synonyms: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dibutyl-5-[5-(1,3-dibutylhexahydro-2,4,6-trioxo-5-pyrimidinyl)-2,4-pentadienylidene]-(9CI);DiBAC4(5);5,5'-(1E,3E)-penta-1,3-dien-1-yl-5-ylidenebis(1,3-dibutylpyrimidine-2,4,6(1H,3H,5H)-trione);
Density: 1.188 g/cm3
Melting Point: >200℃
Boiling Point: 642.6 °C at 760 mmHg
Flash Point: 244.4 °C
Solubility: ethanol: soluble
PSA: 115.38000
LogP: 4.17500
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Specification

The 1,3-Dibutyl-5-[5-(1,3-dibutylhexahydro-2,4,6-trioxo-5-pyrimidinyl)-2,4-pentadien-1-ylidene]-2,4,6(1H,3H,5H)pyrimidinetrione, with the CAS registry number 63560-89-4, has the systematic name of 5,5'-(1E,3E)-penta-1,3-dien-1-yl-5-ylidenebis(1,3-dibutylpyrimidine-2,4,6(1H,3H,5H)-trione). The molecular formula of the chemical is C29H42N4O6.

The characteristics of 1,3-Dibutyl-5-[5-(1,3-dibutylhexahydro-2,4,6-trioxo-5-pyrimidinyl)-2,4-pentadien-1-ylidene]-2,4,6(1H,3H,5H)pyrimidinetrione are as followings: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 38.62; (6)ACD/BCF (pH 7.4): 1.31; (7)ACD/KOC (pH 5.5): 284.94; (8)ACD/KOC (pH 7.4): 9.66; (9)#H bond acceptors: 10; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 115.38 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 150.94 cm3; (15)Molar Volume: 456.6 cm3; (16)Polarizability: 59.84×10-24cm3; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.188 g/cm3; (19)Flash Point: 244.4 °C; (20)Enthalpy of Vaporization: 94.83 kJ/mol; (21)Boiling Point: 642.6 °C at 760 mmHg; (22)Vapour Pressure: 2.1E-16 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2N(CCCC)C(=O)N(CCCC)C(=O)C\2=C\C=C\C=C\C1C(=O)N(CCCC)C(=O)N(CCCC)C1=O
(2)InChI: InChI=1/C29H42N4O6/c1-5-9-18-30-24(34)22(25(35)31(28(30)38)19-10-6-2)16-14-13-15-17-23-26(36)32(20-11-7-3)29(39)33(27(23)37)21-12-8-4/h13-17,22H,5-12,18-21H2,1-4H3/b15-13+,16-14+
(3)InChIKey: UYFIBXZWFVQCAN-WXUKJITCBQ