[4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate

C68H44B2F11N7O9S5 — CID 174046778

IUPAC[4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate
SMILESCOc1ccc2nc(/C(C#N)=c3/c4c(-c5ccccc5C)n(B(c5ccccc5)c5ccccc5)/c(=C(/C#N)c5nc6ccc(OC)cc6s5)c4c(-c4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc4)n3B(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C68H44B2F11N7O9S5/c1-40-18-16-17-27-49(40)59-57-56(60(50(38-82)62-84-52-34-32-47(95-2)36-54(52)98-62)88(59)70(44-23-12-6-13-24-44)45-25-14-7-15-26-45)58(41-28-30-46(31-29-41)97-102(93,94)67(77,78)65(73,74)64(71,72)66(75,76)100(89,90)86-101(91,92)68(79,80)81)87(69(42-19-8-4-9-20-42)43-21-10-5-11-22-43)61(57)51(39-83)63-85-53-35-33-48(96-3)37-55(53)99-63/h4-37,86H,1-3H3/b60-50-,61-51-
InChIKeyBCHRGHUUPIBCDM-VAGOZMMCSA-N
MW1494.08 g/mol
LogP11.01
Rot. Bonds21

About [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate

[4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate (PubChem CID 174046778) has the molecular formula C68H44B2F11N7O9S5 and a molecular weight of 1494.08 g/mol. Its IUPAC name is [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate.

Molecular Properties

Compound Name[4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate
PubChem CID174046778
Molecular FormulaC68H44B2F11N7O9S5
Molecular Weight1494.08 g/mol
Exact Mass1493.18
IUPAC Name[4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate
SMILESCOc1ccc2nc(/C(C#N)=c3/c4c(-c5ccccc5C)n(B(c5ccccc5)c5ccccc5)/c(=C(/C#N)c5nc6ccc(OC)cc6s5)c4c(-c4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc4)n3B(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C68H44B2F11N7O9S5/c1-40-18-16-17-27-49(40)59-57-56(60(50(38-82)62-84-52-34-32-47(95-2)36-54(52)98-62)88(59)70(44-23-12-6-13-24-44)45-25-14-7-15-26-45)58(41-28-30-46(31-29-41)97-102(93,94)67(77,78)65(73,74)64(71,72)66(75,76)100(89,90)86-101(91,92)68(79,80)81)87(69(42-19-8-4-9-20-42)43-21-10-5-11-22-43)61(57)51(39-83)63-85-53-35-33-48(96-3)37-55(53)99-63/h4-37,86H,1-3H3/b60-50-,61-51-
InChIKeyBCHRGHUUPIBCDM-VAGOZMMCSA-N
XLogP11.01
TPSA225.36 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.08
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate?
The IUPAC name of [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate (CID 174046778) is [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate.
What is the SMILES notation for [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate?
The canonical SMILES for [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate is COc1ccc2nc(/C(C#N)=c3/c4c(-c5ccccc5C)n(B(c5ccccc5)c5ccccc5)/c(=C(/C#N)c5nc6ccc(OC)cc6s5)c4c(-c4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc4)n3B(c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate?
The InChIKey is BCHRGHUUPIBCDM-VAGOZMMCSA-N. The full InChI is InChI=1S/C68H44B2F11N7O9S5/c1-40-18-16-17-27-49(40)59-57-56(60(50(38-82)62-84-52-34-32-47(95-2)36-54(52)98-62)88(59)70(44-23-12-6-13-24-44)45-25-14-7-15-26-45)58(41-28-30-46(31-29-41)97-102(93,94)67(77,78)65(73,74)64(71,72)66(75,76)100(89,90)86-101(91,92)68(79,80)81)87(69(42-19-8-4-9-20-42)43-21-10-5-11-22-43)61(57)51(39-83)63-85-53-35-33-48(96-3)37-55(53)99-63/h4-37,86H,1-3H3/b60-50-,61-51-.
What are the key properties of [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate?
[4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate has a molecular weight of 1494.08 g/mol, XLogP of 11.01, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z,6Z)-3,6-bis[cyano-(6-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-4-(2-methylphenyl)pyrrolo[3,4-c]pyrrol-1-yl]phenyl] 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonate is sourced from PubChem (CID 174046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).