Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide

C₉₄H₇₅BrF₆I₄N₈O₁₆S₈ — CID 162072316

About Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide

Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide (PubChem CID 162072316) has the molecular formula C₉₄H₇₅BrF₆I₄N₈O₁₆S₈ and a molecular weight of 2530.72 g/mol. Its IUPAC name is tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide.

Molecular Properties

• Compound Name: Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide
• PubChem CID: 162072316
• Molecular Formula: C₉₄H₇₅BrF₆I₄N₈O₁₆S₈
• Molecular Weight: 2530.72 g/mol
• Exact Mass: 2527.83
• IUPAC Name: tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide
• SMILES: COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/3C22H17IN2O2S.C19H13IN2OS2.C7H8O3S.2CHF3O3S.BrH/c3*1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-7-9-16(10-8-15)23-17-4-3-5-18(13-17)27-2;1-12-7-8-15-16(10-12)25-19(21-15)22-18(23)13-4-2-5-14(11-13)20-17-6-3-9-24-17;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h3*3-13H,1-2H3;2-11H,1H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H
• InChIKey: TZLWGDOBBGKUKY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 367.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2530.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide?

The IUPAC name of Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide (CID 162072316) is tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide.

What is the SMILES notation for Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide?

The canonical SMILES for Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide is COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.COc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].

What is the InChIKey of Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide?

The InChIKey is TZLWGDOBBGKUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H17IN2O2S.C19H13IN2OS2.C7H8O3S.2CHF3O3S.BrH/c3*1-14-6-11-19-20(12-14)28-22(24-19)25-21(26)15-7-9-16(10-8-15)23-17-4-3-5-18(13-17)27-2;1-12-7-8-15-16(10-12)25-19(21-15)22-18(23)13-4-2-5-14(11-13)20-17-6-3-9-24-17;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;/h3*3-13H,1-2H3;2-11H,1H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);1H.

What are the key properties of Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide?

Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide has a molecular weight of 2530.72 g/mol, XLogP of 6.03, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Tris((3-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium;bis(trifluoromethanesulfonate);bromide is sourced from PubChem (CID 162072316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162072316 — identifiers, structure, computed properties (public domain)

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