[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane

C23H19N4O7P — CID 172749236

IUPAC[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane
SMILESO=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](CC4(P(=O)([O-])[O-])C=CC=CC4)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19N4O7P/c28-26(29)20-4-5-21(22(16-20)27(30)31)25-14-8-19(9-15-25)18-6-12-24(13-7-18)17-23(35(32,33)34)10-2-1-3-11-23/h1-10,12-16H,11,17H2
InChIKeyKDLXZUFKGXFYQH-UHFFFAOYSA-N
MW494.40 g/mol
LogP1.90
Rot. Bonds7

About [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane

[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane (PubChem CID 172749236) has the molecular formula C23H19N4O7P and a molecular weight of 494.40 g/mol. Its IUPAC name is [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane
PubChem CID172749236
Molecular FormulaC23H19N4O7P
Molecular Weight494.40 g/mol
Exact Mass494.10
IUPAC Name[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane
SMILESO=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](CC4(P(=O)([O-])[O-])C=CC=CC4)cc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H19N4O7P/c28-26(29)20-4-5-21(22(16-20)27(30)31)25-14-8-19(9-15-25)18-6-12-24(13-7-18)17-23(35(32,33)34)10-2-1-3-11-23/h1-10,12-16H,11,17H2
InChIKeyKDLXZUFKGXFYQH-UHFFFAOYSA-N
XLogP1.90
TPSA157.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
1-(2,4-dinitrophenyl)-4-methylpyridin-1-ium;2-nitrophenolate
CID 11058408
N-[(Z)-3-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]prop-1-enyl]ethanimine
CID 144980113
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
(3E,5Z,9Z,11E)-1,7-bis(2,4-dinitrophenyl)-1,7-diazoniacyclododeca-1,3,5,7,9,11-hexaene
CID 101412719
(4-nitrophenyl)-(3-nitro-4-pyridin-1-ium-1-ylphenyl)methanone
CID 4915822
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
4-[9-(4-amino-3-fluorophenyl)fluoren-9-yl]-2-fluoroaniline;4-[1-[4-[9-[4-[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-fluorophenyl]fluoren-9-yl]-2-fluorophenyl]pyridin-1-ium-4-yl]-1-(2-dimethylphosphorylethyl)pyridin-1-ium;4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-[2-[ethoxy(methyl)phosphoryl]ethyl]pyridin-1-ium;trihydrobromide;dihydrochloride
CID 160964596
1-(2,4-dinitrophenyl)-4-methoxypyridin-1-ium-3-sulfonamide
CID 139216729

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane (CID 172749236) is [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane is O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](CC4(P(=O)([O-])[O-])C=CC=CC4)cc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane?
The InChIKey is KDLXZUFKGXFYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N4O7P/c28-26(29)20-4-5-21(22(16-20)27(30)31)25-14-8-19(9-15-25)18-6-12-24(13-7-18)17-23(35(32,33)34)10-2-1-3-11-23/h1-10,12-16H,11,17H2.
What are the key properties of [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane?
[1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane has a molecular weight of 494.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]cyclohexa-2,4-dien-1-yl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 172749236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).