1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)

C42H32N6O14S2 — CID 140885425

About 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)

1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) (PubChem CID 140885425) has the molecular formula C42H32N6O14S2 and a molecular weight of 908.88 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate).

Molecular Properties

• Compound Name: 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
• PubChem CID: 140885425
• Molecular Formula: C42H32N6O14S2
• Molecular Weight: 908.88 g/mol
• Exact Mass: 908.14
• IUPAC Name: 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
• SMILES: Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccc(-c4cc[n+](-c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)cc3)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H18N6O8.2C7H8O3S/c35-31(36)23-5-7-25(27(17-23)33(39)40)29-13-9-21(10-14-29)19-1-2-20(4-3-19)22-11-15-30(16-12-22)26-8-6-24(32(37)38)18-28(26)34(41)42;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-18H;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
• InChIKey: YZOSHLMKWYINQZ-UHFFFAOYSA-L
• XLogP: 7.01
• TPSA: 294.72 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.88
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?

The IUPAC name of 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) (CID 140885425) is 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate).

What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?

The canonical SMILES for 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3ccc(-c4cc[n+](-c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])cc4)cc3)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?

The InChIKey is YZOSHLMKWYINQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H18N6O8.2C7H8O3S/c35-31(36)23-5-7-25(27(17-23)33(39)40)29-13-9-21(10-14-29)19-1-2-20(4-3-19)22-11-15-30(16-12-22)26-8-6-24(32(37)38)18-28(26)34(41)42;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-18H;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2.

What are the key properties of 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)?

1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) has a molecular weight of 908.88 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 140885425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).