bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide

C119H97Br2F6I5N10O16S8 — CID 157152133

IUPACbis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide
SMILESCOc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/2C22H17IN2O2S.3C22H17IN2OS.C7H8O3S.2CHF3O3S.2BrH/c2*1-14-3-12-19-20(13-14)28-22(24-19)25-21(26)15-4-6-16(7-5-15)23-17-8-10-18(27-2)11-9-17;3*1-14-4-3-5-18(12-14)23-17-9-7-16(8-10-17)21(26)25-22-24-19-11-6-15(2)13-20(19)27-22;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2*3-13H,1-2H3;3*3-13H,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
InChIKeyHNKGDDRWYWOQFJ-UHFFFAOYSA-N
MW3087.99 g/mol
LogP5.88
Rot. Bonds23

About bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide

bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide (PubChem CID 157152133) has the molecular formula C119H97Br2F6I5N10O16S8 and a molecular weight of 3087.99 g/mol. Its IUPAC name is bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide.

Molecular Properties

Compound Namebis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide
PubChem CID157152133
Molecular FormulaC119H97Br2F6I5N10O16S8
Molecular Weight3087.99 g/mol
Exact Mass3083.83
IUPAC Namebis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide
SMILESCOc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/2C22H17IN2O2S.3C22H17IN2OS.C7H8O3S.2CHF3O3S.2BrH/c2*1-14-3-12-19-20(13-14)28-22(24-19)25-21(26)15-4-6-16(7-5-15)23-17-8-10-18(27-2)11-9-17;3*1-14-4-3-5-18(12-14)23-17-9-7-16(8-10-17)21(26)25-22-24-19-11-6-15(2)13-20(19)27-22;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2*3-13H,1-2H3;3*3-13H,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
InChIKeyHNKGDDRWYWOQFJ-UHFFFAOYSA-N
XLogP5.88
TPSA400.01 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003087.99
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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'}

Analyze bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide?
The IUPAC name of bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide (CID 157152133) is bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide.
What is the SMILES notation for bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide?
The canonical SMILES for bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide is COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.Cc1cccc([I+]c2ccc(C(=O)Nc3nc4ccc(C)cc4s3)cc2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-].
What is the InChIKey of bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide?
The InChIKey is HNKGDDRWYWOQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17IN2O2S.3C22H17IN2OS.C7H8O3S.2CHF3O3S.2BrH/c2*1-14-3-12-19-20(13-14)28-22(24-19)25-21(26)15-4-6-16(7-5-15)23-17-8-10-18(27-2)11-9-17;3*1-14-4-3-5-18(12-14)23-17-9-7-16(8-10-17)21(26)25-22-24-19-11-6-15(2)13-20(19)27-22;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2*3-13H,1-2H3;3*3-13H,1-2H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H.
What are the key properties of bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide?
bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide has a molecular weight of 3087.99 g/mol, XLogP of 5.88, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-methoxyphenyl)-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]iodanium);4-methylbenzenesulfonate;tris([4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis(trifluoromethanesulfonate);dibromide is sourced from PubChem (CID 157152133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).