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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium

C107H77N2O18S6- — CID 91019080

About 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-phenylethyl)-4-[1-(2-phenylethyl)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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 91019080) has the molecular formula C107H77N2O18S6- and a molecular weight of 1871.19 g/mol. Its IUPAC name is 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 91019080
• Molecular Formula: C107H77N2O18S6-
• Molecular Weight: 1871.19 g/mol
• Exact Mass: 1869.35
• IUPAC Name: 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: 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.c1ccc(CC[n+]2ccc(-c3cc[n+](CCc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/3C27H18O6S2.C26H26N2/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;1-3-7-23(8-4-1)11-17-27-19-13-25(14-20-27)26-15-21-28(22-16-26)18-12-24-9-5-2-6-10-24/h3*1-17,28H;1-10,13-16,19-22H,11-12,17-18H2/q;;;+2/p-3
• InChIKey: OXGNDIKCQBJYPE-UHFFFAOYSA-K
• XLogP: 15.50
• TPSA: 332.99 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.19
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 91019080) is 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is 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.c1ccc(CC[n+]2ccc(-c3cc[n+](CCc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is OXGNDIKCQBJYPE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C27H18O6S2.C26H26N2/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;1-3-7-23(8-4-1)11-17-27-19-13-25(14-20-27)26-15-21-28(22-16-26)18-12-24-9-5-2-6-10-24/h3*1-17,28H;1-10,13-16,19-22H,11-12,17-18H2/q;;;+2/p-3.

What are the key properties of 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-phenylethyl)-4-[1-(2-phenylethyl)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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 1871.19 g/mol, XLogP of 15.50, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 91019080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).