pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium

C223H195N10O30S10+5 — CID 159559313

IUPACpentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC.C.C=CC[n+]1ccc(-c2cc[n+](CC=C)cc2)cc1.CCC(C)C[n+]1ccc(-c2cc[n+](CC(C)CC)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](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=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
InChIInChI=1S/5C27H18O6S2.C26H26N2.C20H30N2.C16H18N2.2C12H14N2.2CH4/c5*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;1-5-17(3)15-21-11-7-19(8-12-21)20-9-13-22(14-10-20)16-18(4)6-2;1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h5*1-17,28H;1-10,13-16,19-22H,11-12,17-18H2;7-14,17-18H,5-6,15-16H2,1-4H3;3-8,11-14H,1-2,9-10H2;2*3-10H,1-2H3;2*1H4/q;;;;;5*+2;;/p-5
InChIKeyMGJZLIRJVUFXBB-UHFFFAOYSA-I
MW3815.72 g/mol
LogP32.50
Rot. Bonds41

About pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium

pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 159559313) has the molecular formula C223H195N10O30S10+5 and a molecular weight of 3815.72 g/mol. Its IUPAC name is pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Namepentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID159559313
Molecular FormulaC223H195N10O30S10+5
Molecular Weight3815.72 g/mol
Exact Mass3812.12
IUPAC Namepentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESC.C.C=CC[n+]1ccc(-c2cc[n+](CC=C)cc2)cc1.CCC(C)C[n+]1ccc(-c2cc[n+](CC(C)CC)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](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=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
InChIInChI=1S/5C27H18O6S2.C26H26N2.C20H30N2.C16H18N2.2C12H14N2.2CH4/c5*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;1-5-17(3)15-21-11-7-19(8-12-21)20-9-13-22(14-10-20)16-18(4)6-2;1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h5*1-17,28H;1-10,13-16,19-22H,11-12,17-18H2;7-14,17-18H,5-6,15-16H2,1-4H3;3-8,11-14H,1-2,9-10H2;2*3-10H,1-2H3;2*1H4/q;;;;;5*+2;;/p-5
InChIKeyMGJZLIRJVUFXBB-UHFFFAOYSA-I
XLogP32.50
TPSA580.85 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003815.72
LogP ≤ 532.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium (CID 159559313) is pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium is C.C.C=CC[n+]1ccc(-c2cc[n+](CC=C)cc2)cc1.CCC(C)C[n+]1ccc(-c2cc[n+](CC(C)CC)cc2)cc1.C[n+]1ccc(-c2cc[n+](C)cc2)cc1.C[n+]1ccc(-c2cc[n+](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=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 pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is MGJZLIRJVUFXBB-UHFFFAOYSA-I. The full InChI is InChI=1S/5C27H18O6S2.C26H26N2.C20H30N2.C16H18N2.2C12H14N2.2CH4/c5*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;1-5-17(3)15-21-11-7-19(8-12-21)20-9-13-22(14-10-20)16-18(4)6-2;1-3-9-17-11-5-15(6-12-17)16-7-13-18(10-4-2)14-8-16;2*1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h5*1-17,28H;1-10,13-16,19-22H,11-12,17-18H2;7-14,17-18H,5-6,15-16H2,1-4H3;3-8,11-14H,1-2,9-10H2;2*3-10H,1-2H3;2*1H4/q;;;;;5*+2;;/p-5.
What are the key properties of pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium?
pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 3815.72 g/mol, XLogP of 32.50, 41 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate);methane;1-(2-methylbutyl)-4-[1-(2-methylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium;bis(1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium);1-(2-phenylethyl)-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium;1-prop-2-enyl-4-(1-prop-2-enylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 159559313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).