1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate

C148H116N4O22S8 — CID 91446457

About 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate

1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate (PubChem CID 91446457) has the molecular formula C148H116N4O22S8 and a molecular weight of 2559.10 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate
• PubChem CID: 91446457
• Molecular Formula: C148H116N4O22S8
• Molecular Weight: 2559.10 g/mol
• Exact Mass: 2556.58
• IUPAC Name: 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate
• SMILES: CC(C)(C)C#C[n+]1ccc(-c2cc[n+](C#CC(C)(C)C)cc2)cc1.CC(C)=C[n+]1ccc(-c2cc[n+](C=C(C)C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=Cc2sc3ccccc3c2[O-])c2ccccc2)S(=O)(=O)c2ccccc21
• InChI: InChI=1S/3C27H18O6S2.C27H18O4S2.C22H26N2.C18H22N2/c3*28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;28-26-20-10-4-6-12-22(20)32-23(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-24(21)33(25,30)31;1-21(2,3)11-17-23-13-7-19(8-14-23)20-9-15-24(16-10-20)18-12-22(4,5)6;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3*1-17,28H;1-17,28H;7-10,13-16H,1-6H3;5-14H,1-4H3/q;;;;2*+2/p-4
• InChIKey: NERPNVJSNZDRCJ-UHFFFAOYSA-J
• XLogP: 24.04
• TPSA: 415.02 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2559.10
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?

The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate (CID 91446457) is 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate.

What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?

The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate is CC(C)(C)C#C[n+]1ccc(-c2cc[n+](C#CC(C)(C)C)cc2)cc1.CC(C)=C[n+]1ccc(-c2cc[n+](C=C(C)C)cc2)cc1.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.O=C1C(=CC=C(C=Cc2sc3ccccc3c2[O-])c2ccccc2)S(=O)(=O)c2ccccc21.

What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?

The InChIKey is NERPNVJSNZDRCJ-UHFFFAOYSA-J. The full InChI is InChI=1S/3C27H18O6S2.C27H18O4S2.C22H26N2.C18H22N2/c3*28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33;28-26-20-10-4-6-12-22(20)32-23(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-24(21)33(25,30)31;1-21(2,3)11-17-23-13-7-19(8-14-23)20-9-15-24(16-10-20)18-12-22(4,5)6;1-15(2)13-19-9-5-17(6-10-19)18-7-11-20(12-8-18)14-16(3)4/h3*1-17,28H;1-17,28H;7-10,13-16H,1-6H3;5-14H,1-4H3/q;;;;2*+2/p-4.

What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate?

1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate has a molecular weight of 2559.10 g/mol, XLogP of 24.04, 20 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;tris(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);1-(2-methylprop-1-enyl)-4-[1-(2-methylprop-1-enyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate is sourced from PubChem (CID 91446457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).