2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

C184H132N4O34S22 — CID 159980433

About 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (PubChem CID 159980433) has the molecular formula C184H132N4O34S22 and a molecular weight of 3648.55 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
• PubChem CID: 159980433
• Molecular Formula: C184H132N4O34S22
• Molecular Weight: 3648.55 g/mol
• Exact Mass: 3644.26
• IUPAC Name: 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
• SMILES: COc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(Sc5ccc(-c6ccc(Sc7ccc(C(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.COc1ccc(Oc2ccc(Oc3cccc(Sc4ccc(-c5ccc(Sc6cccc(C)c6C#N)cc5)cc4)c3C#N)cc2)cc1.CSc1ccc(Sc2ccc(Sc3ccc(C(=O)c4ccc(Sc5ccc(-c6ccc(Sc7ccc(C(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.CSc1ccc(Sc2ccc(Sc3cccc(Sc4ccc(-c5ccc(Sc6cccc(C)c6C#N)cc5)cc4)c3C#N)cc2)cc1
• InChI: InChI=1S/C52H38O17S6.C52H38O14S9.C40H28N2O3S2.C40H28N2S5/c1-31-3-4-34(27-47(31)72-68-66-55)51(53)37-11-26-46(50(30-37)75(60,61)62)71-43-22-7-33(8-23-43)32-5-20-42(21-6-32)70-45-25-10-35(28-48(45)73-69-67-56)52(54)36-9-24-44(49(29-36)74(57,58)59)65-41-18-16-40(17-19-41)64-39-14-12-38(63-2)13-15-39;1-31-3-4-34(27-47(31)72-65-63-55)51(53)36-10-25-45(49(29-36)74(57,58)59)70-42-14-7-33(8-15-42)32-5-12-41(13-6-32)69-44-24-9-35(28-48(44)73-66-64-56)52(54)37-11-26-46(50(30-37)75(60,61)62)71-43-22-20-40(21-23-43)68-39-18-16-38(67-2)17-19-39;1-27-5-3-7-39(36(27)25-41)46-34-21-9-28(10-22-34)29-11-23-35(24-12-29)47-40-8-4-6-38(37(40)26-42)45-33-19-17-32(18-20-33)44-31-15-13-30(43-2)14-16-31;1-27-5-3-6-38(36(27)25-41)45-33-13-9-28(10-14-33)29-11-15-34(16-12-29)46-39-7-4-8-40(37(39)26-42)47-35-23-21-32(22-24-35)44-31-19-17-30(43-2)18-20-31/h2*3-30,55-56H,1-2H3,(H,57,58,59)(H,60,61,62);2*3-24H,1-2H3
• InChIKey: OFRRDILZSMQKQG-UHFFFAOYSA-N
• XLogP: 52.20
• TPSA: 591.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 52
• Rotatable Bonds: 64
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3648.55
LogP ≤ 5	52.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The IUPAC name of 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (CID 159980433) is 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

What is the SMILES notation for 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The canonical SMILES for 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is COc1ccc(Oc2ccc(Oc3ccc(C(=O)c4ccc(Sc5ccc(-c6ccc(Sc7ccc(C(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.COc1ccc(Oc2ccc(Oc3cccc(Sc4ccc(-c5ccc(Sc6cccc(C)c6C#N)cc5)cc4)c3C#N)cc2)cc1.CSc1ccc(Sc2ccc(Sc3ccc(C(=O)c4ccc(Sc5ccc(-c6ccc(Sc7ccc(C(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.CSc1ccc(Sc2ccc(Sc3cccc(Sc4ccc(-c5ccc(Sc6cccc(C)c6C#N)cc5)cc4)c3C#N)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

The InChIKey is OFRRDILZSMQKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O17S6.C52H38O14S9.C40H28N2O3S2.C40H28N2S5/c1-31-3-4-34(27-47(31)72-68-66-55)51(53)37-11-26-46(50(30-37)75(60,61)62)71-43-22-7-33(8-23-43)32-5-20-42(21-6-32)70-45-25-10-35(28-48(45)73-69-67-56)52(54)36-9-24-44(49(29-36)74(57,58)59)65-41-18-16-40(17-19-41)64-39-14-12-38(63-2)13-15-39;1-31-3-4-34(27-47(31)72-65-63-55)51(53)36-10-25-45(49(29-36)74(57,58)59)70-42-14-7-33(8-15-42)32-5-12-41(13-6-32)69-44-24-9-35(28-48(44)73-66-64-56)52(54)37-11-26-46(50(30-37)75(60,61)62)71-43-22-20-40(21-23-43)68-39-18-16-38(67-2)17-19-39;1-27-5-3-7-39(36(27)25-41)46-34-21-9-28(10-22-34)29-11-23-35(24-12-29)47-40-8-4-6-38(37(40)26-42)45-33-19-17-32(18-20-33)44-31-15-13-30(43-2)14-16-31;1-27-5-3-6-38(36(27)25-41)45-33-13-9-28(10-14-33)29-11-15-34(16-12-29)46-39-7-4-8-40(37(39)26-42)47-35-23-21-32(22-24-35)44-31-19-17-30(43-2)18-20-31/h2*3-30,55-56H,1-2H3,(H,57,58,59)(H,60,61,62);2*3-24H,1-2H3.

What are the key properties of 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?

2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid has a molecular weight of 3648.55 g/mol, XLogP of 52.20, 64 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-cyano-3-[4-(4-methoxyphenoxy)phenoxy]phenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-[4-[2-cyano-3-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]phenyl]sulfanyl-6-methylbenzonitrile;2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[4-[4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenyl]sulfanylphenyl]phenyl]sulfanyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid;2-[4-[4-[4-[4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanyl-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenyl]sulfanylphenyl]phenyl]sulfanyl-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 159980433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).