(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C46H36F6N3O9S3- — CID 163567206

IUPAC(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESC=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N([O-])S(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C)cccc4C)cc-3oc3cc(Nc4c(C)cccc4C)ccc23)cc1
InChIInChI=1S/C46H36F6N3O9S3/c1-6-31-17-21-34(22-18-31)64-67(61,62)46(51,52)44(47,48)45(49,50)66(59,60)55(56)65(57,58)40-16-8-7-15-37(40)41-35-23-19-32(53-42-27(2)11-9-12-28(42)3)25-38(35)63-39-26-33(20-24-36(39)41)54-43-29(4)13-10-14-30(43)5/h6-26,53H,1H2,2-5H3/q-1/b54-33+
InChIKeyHABUCSVESZXXFW-XMQVLGHISA-N
MW984.99 g/mol
LogP11.11
Rot. Bonds14

About (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 163567206) has the molecular formula C46H36F6N3O9S3- and a molecular weight of 984.99 g/mol. Its IUPAC name is (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID163567206
Molecular FormulaC46H36F6N3O9S3-
Molecular Weight984.99 g/mol
Exact Mass984.15
IUPAC Name(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESC=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N([O-])S(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C)cccc4C)cc-3oc3cc(Nc4c(C)cccc4C)ccc23)cc1
InChIInChI=1S/C46H36F6N3O9S3/c1-6-31-17-21-34(22-18-31)64-67(61,62)46(51,52)44(47,48)45(49,50)66(59,60)55(56)65(57,58)40-16-8-7-15-37(40)41-35-23-19-32(53-42-27(2)11-9-12-28(42)3)25-38(35)63-39-26-33(20-24-36(39)41)54-43-29(4)13-10-14-30(43)5/h6-26,53H,1H2,2-5H3/q-1/b54-33+
InChIKeyHABUCSVESZXXFW-XMQVLGHISA-N
XLogP11.11
TPSA175.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.99
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate with MolForge

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Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
CID 139469773
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine
CID 144542670
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
2-(3-anilino-6-phenyliminoxanthen-9-yl)benzenesulfonyl chloride
CID 122419756
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
2-[[2-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,2-difluoroacetyl]-ethylamino]ethyl 2,2-dimethylbutanoate
CID 121369547

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 163567206) is (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is C=Cc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N([O-])S(=O)(=O)c2ccccc2-c2c3cc/c(=N\c4c(C)cccc4C)cc-3oc3cc(Nc4c(C)cccc4C)ccc23)cc1.
What is the InChIKey of (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is HABUCSVESZXXFW-XMQVLGHISA-N. The full InChI is InChI=1S/C46H36F6N3O9S3/c1-6-31-17-21-34(22-18-31)64-67(61,62)46(51,52)44(47,48)45(49,50)66(59,60)55(56)65(57,58)40-16-8-7-15-37(40)41-35-23-19-32(53-42-27(2)11-9-12-28(42)3)25-38(35)63-39-26-33(20-24-36(39)41)54-43-29(4)13-10-14-30(43)5/h6-26,53H,1H2,2-5H3/q-1/b54-33+.
What are the key properties of (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
(4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 984.99 g/mol, XLogP of 11.11, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) 3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonyl-oxidosulfamoyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 163567206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).