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

C59H42Cl4N12O8 — CID 159538178

IUPAC1-(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
SMILESNc1ccc2ncccc2c1.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-].[Cl-].[Cl-].c1cnc2ccc(-[n+]3ccc(-c4cc[n+](-c5ccc6ncccc6c5)cc4)cc3)cc2c1
InChIInChI=1S/C28H20N4.C22H14N6O8.C9H8N2.4ClH/c1-3-23-19-25(5-7-27(23)29-13-1)31-15-9-21(10-16-31)22-11-17-32(18-12-22)26-6-8-28-24(20-26)4-2-14-30-28;29-25(30)17-1-3-19(21(13-17)27(33)34)23-9-5-15(6-10-23)16-7-11-24(12-8-16)20-4-2-18(26(31)32)14-22(20)28(35)36;10-8-3-4-9-7(6-8)2-1-5-11-9;;;;/h1-20H;1-14H;1-6H,10H2;4*1H/q2*+2;;;;;/p-4
InChIKeyRCYSYZJONGELFP-UHFFFAOYSA-J
MW1188.87 g/mol
LogP-1.62
Rot. Bonds10

About 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

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 (PubChem CID 159538178) has the molecular formula C59H42Cl4N12O8 and a molecular weight of 1188.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159538178
Molecular FormulaC59H42Cl4N12O8
Molecular Weight1188.87 g/mol
Exact Mass1186.20
IUPAC Name1-(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
SMILESNc1ccc2ncccc2c1.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-].[Cl-].[Cl-].c1cnc2ccc(-[n+]3ccc(-c4cc[n+](-c5ccc6ncccc6c5)cc4)cc3)cc2c1
InChIInChI=1S/C28H20N4.C22H14N6O8.C9H8N2.4ClH/c1-3-23-19-25(5-7-27(23)29-13-1)31-15-9-21(10-16-31)22-11-17-32(18-12-22)26-6-8-28-24(20-26)4-2-14-30-28;29-25(30)17-1-3-19(21(13-17)27(33)34)23-9-5-15(6-10-23)16-7-11-24(12-8-16)20-4-2-18(26(31)32)14-22(20)28(35)36;10-8-3-4-9-7(6-8)2-1-5-11-9;;;;/h1-20H;1-14H;1-6H,10H2;4*1H/q2*+2;;;;;/p-4
InChIKeyRCYSYZJONGELFP-UHFFFAOYSA-J
XLogP-1.62
TPSA252.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.87
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-[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 with MolForge

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Related Compounds

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
1-(2,4-dinitrophenyl)-4-[4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium;bis(4-methylbenzenesulfonate)
CID 140885425
1-(2,4-dinitrophenyl)pyridin-1-ium-4-carboxamide;hydrochloride
CID 86761100
formaldehyde;bis(7-nitroquinoline)
CID 174420238
8-bromo-6-nitroquinoline;6-nitroquinoline
CID 159832810
4-(3-nitrophenanthridin-9-yl)aniline
CID 154205991
6,8-dinitroquinoline
CID 11106850
5-nitro-N-quinolin-6-yl-1-benzofuran-2-carboxamide
CID 936671
sodium;3-methoxy-4-methylaniline;7-methoxy-6-methylquinoline;3-nitrobenzenesulfonate
CID 157164578
1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol
CID 23723893
8-nitrotetracen-2-amine
CID 101022943
6-[(5-nitro-2-pyridinyl)oxy]quinoline
CID 47082227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc2ncccc2c1.O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1.[Cl-].[Cl-].[Cl-].[Cl-].c1cnc2ccc(-[n+]3ccc(-c4cc[n+](-c5ccc6ncccc6c5)cc4)cc3)cc2c1.
What is the InChIKey of 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?
The InChIKey is RCYSYZJONGELFP-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H20N4.C22H14N6O8.C9H8N2.4ClH/c1-3-23-19-25(5-7-27(23)29-13-1)31-15-9-21(10-16-31)22-11-17-32(18-12-22)26-6-8-28-24(20-26)4-2-14-30-28;29-25(30)17-1-3-19(21(13-17)27(33)34)23-9-5-15(6-10-23)16-7-11-24(12-8-16)20-4-2-18(26(31)32)14-22(20)28(35)36;10-8-3-4-9-7(6-8)2-1-5-11-9;;;;/h1-20H;1-14H;1-6H,10H2;4*1H/q2*+2;;;;;/p-4.
What are the key properties of 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?
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 has a molecular weight of 1188.87 g/mol, XLogP of -1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159538178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).