2-chloro-3,7-bis{[2-(4-nitrophenyl)hydrazinylidene]methyl}-1-phenyl-1H-indole(CAS No. 70952-05-5)

Details:

【Name】
2-chloro-3,7-bis{[2-(4-nitrophenyl)hydrazinylidene]methyl}-1-phenyl-1H-indole
【CAS Registry number】
70952-05-5
【Synonyms】
AC1L89BN
N-[[2-chloro-3-[[(4-nitrophenyl)hydrazinylidene]methyl]-1-phenylindol-7-yl]methylideneamino]-4-nitroaniline
【Molecular Formula】
C28H20ClN7O4 (Products with the same molecular formula)
【Molecular Weight】
553.9559
【Inchi】
InChI=1/C28H20ClN7O4/c29-28-26(18-31-33-21-11-15-24(16-12-21)36(39)40)25-8-4-5-19(27(25)34(28)22-6-2-1-3-7-22)17-30-32-20-9-13-23(14-10-20)35(37)38/h1-18,32-33H
【Canonical SMILES】
C1=CC=C(C=C1)N2C3=C(C=CC=C3C=NNC4=CC=C(C=C4)[N+](=O)[O-])C(=C2Cl)C=NNC5=CC=C(C=C5)[N+](=O)[O-]
【MOL File】
70952-05-5.mol
Chemical and Physical Properties
【Density】
1.42g/cm3
【Boiling Point】
707°C at 760 mmHg
【Refractive Index】
1.702
【Flash Point】
381.4°C
【Computed Properties】
Molecular Weight:553.9559 [g/mol]
Molecular Formula:C28H20ClN7O4
XLogP3-AA:7.5
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:7
Exact Mass:553.12653
MonoIsotopic Mass:553.12653
Topological Polar Surface Area:145
Heavy Atom Count:40
Formal Charge:0
Complexity:905
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:2
Feature 3D Anion Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:5
Effective Rotor Count:9
Conformer Sampling RMSD:1
CID Conformer Count:28