tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide

C114H95Br2F6I5N12O24S11 — CID 160645807

IUPACtris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/2C21H16IN3O3S.3C21H17IN2O3S2.C7H8O3S.2CHF3O3S.2BrH/c2*1-27-15-6-3-13(4-7-15)22-14-5-9-18(23-12-14)20(26)25-21-24-17-10-8-16(28-2)11-19(17)29-21;3*1-2-26-13-27-16-9-10-17-18(12-16)29-21(23-17)24-20(25)14-5-7-15(8-6-14)22-19-4-3-11-28-19;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2*3-12H,1-2H3;3*3-12H,2,13H2,1H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
InChIKeyFGTYLCYCHKLKCE-UHFFFAOYSA-N
MW3278.13 g/mol
LogP3.52
Rot. Bonds37

About tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide

tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide (PubChem CID 160645807) has the molecular formula C114H95Br2F6I5N12O24S11 and a molecular weight of 3278.13 g/mol. Its IUPAC name is tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide.

Molecular Properties

Compound Nametris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
PubChem CID160645807
Molecular FormulaC114H95Br2F6I5N12O24S11
Molecular Weight3278.13 g/mol
Exact Mass3273.70
IUPAC Nametris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-]
InChIInChI=1S/2C21H16IN3O3S.3C21H17IN2O3S2.C7H8O3S.2CHF3O3S.2BrH/c2*1-27-15-6-3-13(4-7-15)22-14-5-9-18(23-12-14)20(26)25-21-24-17-10-8-16(28-2)11-19(17)29-21;3*1-2-26-13-27-16-9-10-17-18(12-16)29-21(23-17)24-20(25)14-5-7-15(8-6-14)22-19-4-3-11-28-19;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2*3-12H,1-2H3;3*3-12H,2,13H2,1H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H
InChIKeyFGTYLCYCHKLKCE-UHFFFAOYSA-N
XLogP3.52
TPSA499.63 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds37
Heavy Atoms174
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003278.13
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
The IUPAC name of tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide (CID 160645807) is tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide.
What is the SMILES notation for tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
The canonical SMILES for tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide is CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.CCOCOc1ccc2nc(NC(=O)c3ccc([I+]c4cccs4)cc3)sc2c1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.COc1ccc([I+]c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)nc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Br-].[Br-].
What is the InChIKey of tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
The InChIKey is FGTYLCYCHKLKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H16IN3O3S.3C21H17IN2O3S2.C7H8O3S.2CHF3O3S.2BrH/c2*1-27-15-6-3-13(4-7-15)22-14-5-9-18(23-12-14)20(26)25-21-24-17-10-8-16(28-2)11-19(17)29-21;3*1-2-26-13-27-16-9-10-17-18(12-16)29-21(23-17)24-20(25)14-5-7-15(8-6-14)22-19-4-3-11-28-19;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1(3,4)8(5,6)7;;/h2*3-12H,1-2H3;3*3-12H,2,13H2,1H3;2-5H,1H3,(H,8,9,10);2*(H,5,6,7);2*1H.
What are the key properties of tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide?
tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide has a molecular weight of 3278.13 g/mol, XLogP of 3.52, 37 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-thiophen-2-yliodanium);bis([6-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-3-pyridinyl]-(4-methoxyphenyl)iodanium);4-methylbenzenesulfonate;bis(trifluoromethanesulfonate);dibromide is sourced from PubChem (CID 160645807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).