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3956-73-8

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Basic Information
CAS No.: 3956-73-8
Name: N,N,N',N'-tetrakis[4-(diethylamino)phenyl]benzene-1,4-diamine
Molecular Structure:
Molecular Structure of 3956-73-8 (N,N,N',N'-tetrakis[4-(diethylamino)phenyl]benzene-1,4-diamine)
Formula: C46H60N6
Molecular Weight: 697.023
Synonyms: 1,4-Benzenediamine,N,N,N',N'-tetrakis[4-(diethylamino)phenyl]- (9CI);p-Phenylenediamine, N,N,N',N'-tetrakis[p-(diethylamino)phenyl]-(7CI,8CI);N,N,N',N'-Tetrakis[p-(diethylamino)phenyl]-1,4-phenylenediamine;Tetrakis(p-diethylaminophenyl)-p-phenylenediamine;
EINECS: 223-551-0
Density: 1.096 g/cm3
Boiling Point: 789.9 °C at 760 mmHg
Flash Point: 314 °C
PSA: 19.44000
LogP: 12.01100
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Specification

The N,N,N',N'-Tetrakis[4-(diethylamino)phenyl]benzene-1,4-diamine, with the CAS registry number 3956-73-8, is also known as 1,4-Benzenediamine, N,N,N',N'-tetrakis(4-(diethylamino)phenyl)-. Its EINECS registry number is 223-551-0. This chemical's molecular formula is C46H60N6 and molecular weight is 697.01. Its IUPAC name is called 4-N-[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-4-N-[4-(diethylamino)phenyl]-1-N,1-N-diethylbenzene-1,4-diamine.

Physical properties of N,N,N',N'-Tetrakis[4-(diethylamino)phenyl]benzene-1,4-diamine: (1)ACD/LogP: 13.95; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.33; (4)ACD/LogD (pH 7.4): 13.21; (5)ACD/BCF (pH 5.5): 569200.44; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 22349.85; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Index of Refraction: 1.637; (13)Molar Refractivity: 228.25 cm3; (14)Molar Volume: 635.7 cm3; (15)Surface Tension: 48.2 dyne/cm; (16)Density: 1.096 g/cm3; (17)Flash Point: 314 °C; (18)Enthalpy of Vaporization: 114.89 kJ/mol; (19)Boiling Point: 789.9 °C at 760 mmHg; (20)Vapour Pressure: 6.3E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(C4=CC=C(C=C4)N(CC)CC)C5=CC=C(C=C5)N(CC)CC
(2)InChI: InChI=1S/C46H60N6/c1-9-47(10-2)37-17-25-41(26-18-37)51(42-27-19-38(20-28-42)48(11-3)12-4)45-33-35-46(36-34-45)52(43-29-21-39(22-30-43)49(13-5)14-6)44-31-23-40(24-32-44)50(15-7)16-8/h17-36H,9-16H2,1-8H3
(3)InChIKey: CEASIDDAJACXTG-UHFFFAOYSA-N