1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride

C52H39Cl2N7O4 — CID 158104379

IUPAC1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride
SMILESNc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-].c1ccc2c(c1)Cc1cc(-[n+]3ccc(-c4ccncc4)cc3)ccc1-2
InChIInChI=1S/C23H17N2.C16H11N4O4.C13H11N.2ClH/c1-2-4-22-19(3-1)15-20-16-21(5-6-23(20)22)25-13-9-18(10-14-25)17-7-11-24-12-8-17;21-19(22)14-1-2-15(16(11-14)20(23)24)18-9-5-13(6-10-18)12-3-7-17-8-4-12;14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;;/h1-14,16H,15H2;1-11H;1-6,8H,7,14H2;2*1H/q2*+1;;;/p-2
InChIKeyIKKRBAZCXIKHHZ-UHFFFAOYSA-L
MW896.84 g/mol
LogP4.29
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride

1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride (PubChem CID 158104379) has the molecular formula C52H39Cl2N7O4 and a molecular weight of 896.84 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride
PubChem CID158104379
Molecular FormulaC52H39Cl2N7O4
Molecular Weight896.84 g/mol
Exact Mass895.24
IUPAC Name1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride
SMILESNc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-].c1ccc2c(c1)Cc1cc(-[n+]3ccc(-c4ccncc4)cc3)ccc1-2
InChIInChI=1S/C23H17N2.C16H11N4O4.C13H11N.2ClH/c1-2-4-22-19(3-1)15-20-16-21(5-6-23(20)22)25-13-9-18(10-14-25)17-7-11-24-12-8-17;21-19(22)14-1-2-15(16(11-14)20(23)24)18-9-5-13(6-10-18)12-3-7-17-8-4-12;14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;;/h1-14,16H,15H2;1-11H;1-6,8H,7,14H2;2*1H/q2*+1;;;/p-2
InChIKeyIKKRBAZCXIKHHZ-UHFFFAOYSA-L
XLogP4.29
TPSA145.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500896.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dinitrophenyl)-4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium;quinolin-6-amine;6-[4-(1-quinolin-6-ylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]quinoline;tetrachloride
CID 159538178
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 161096118
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
9H-fluoren-2-amine;hydrobromide
CID 141482724
ethane;9H-fluoren-2-amine
CID 142950354
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
3-nitro-9,10-dihydrophenanthrene
CID 614448
2,6-dinitro-9H-fluorene
CID 3582885
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
1-(3-nitrophenyl)-9H-fluorene
CID 150413743

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride?
The IUPAC name of 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride (CID 158104379) is 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride is Nc1ccc2c(c1)Cc1ccccc1-2.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccncc3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-].c1ccc2c(c1)Cc1cc(-[n+]3ccc(-c4ccncc4)cc3)ccc1-2.
What is the InChIKey of 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride?
The InChIKey is IKKRBAZCXIKHHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H17N2.C16H11N4O4.C13H11N.2ClH/c1-2-4-22-19(3-1)15-20-16-21(5-6-23(20)22)25-13-9-18(10-14-25)17-7-11-24-12-8-17;21-19(22)14-1-2-15(16(11-14)20(23)24)18-9-5-13(6-10-18)12-3-7-17-8-4-12;14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;;/h1-14,16H,15H2;1-11H;1-6,8H,7,14H2;2*1H/q2*+1;;;/p-2.
What are the key properties of 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride?
1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride has a molecular weight of 896.84 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4-pyridin-4-ylpyridin-1-ium;9H-fluoren-2-amine;1-(9H-fluoren-2-yl)-4-pyridin-4-ylpyridin-1-ium;dichloride is sourced from PubChem (CID 158104379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).