2-{(2E)-2-[(pentafluorophenyl)methylidene]hydrazino}-4,6-diphenylpyrimidine 5340-54-5

Details:

Identification and Related Records
【Name】
2-{(2E)-2-[(pentafluorophenyl)methylidene]hydrazino}-4,6-diphenylpyrimidine
【CAS Registry number】
5340-54-5
【Synonyms】
BAS 00109584
AC1NSS4H
Ambcb5340545
MolPort-001-914-927
CCG-2554
AKOS000541376
N-(4,6-Diphenyl-pyrimidin-2-yl)-N'
-pentafluorophenylmethylene-hydrazine
N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
【Molecular Formula】
C23H13F5N4 (Products with the same molecular formula)
【Molecular Weight】
440.3681
【Inchi】
InChI=1/C23H13F5N4/c24-18-15(19(25)21(27)22(28)20(18)26)12-29-32-23-30-16(13-7-3-1-4-8-13)11-17(31-23)14-9-5-2-6-10-14/h1-12H,(H,30,31,32)/b29-12+
【InChIKey】
YVEFTAVSQOUNHO-XKJRVUDJSA-N
【Canonical SMILES】
C1=CC=C(C=C1)C2=CC(=NC(=N2)NN=CC3=C(C(=C(C(=C3F)F)F)F)F)C4=CC=CC=C4
【Isomers smiles】
C1=CC=C(C=C1)C2=CC(=NC(=N2)N/N=C/C3=C(C(=C(C(=C3F)F)F)F)F)C4=CC=CC=C4
【MOL File】
5340-54-5.mol
Chemical and Physical Properties
【Density】
1.36g/cm3
【Boiling Point】
565.9°C at 760 mmHg
【Refractive Index】
1.598
【Flash Point】
296.1°C
【Computed Properties】
Molecular Weight:440.368136 [g/mol]
Molecular Formula:C23H13F5N4
XLogP3-AA:6
H-Bond Donor:1
H-Bond Acceptor:6
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:440.106037
MonoIsotopic Mass:440.106037
Topological Polar Surface Area:50.2
Heavy Atom Count:32
Formal Charge:0
Complexity:571
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:4
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:19