6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

C41H25F12NO13S2 — CID 138492437

IUPAC6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
SMILESN#Cc1ccc2cc3c(S(=O)(=O)O)cc(C(=O)OCCC(OOc4ccc5cc6c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc6cc5c4)(C(F)(F)F)C(F)(F)F)cc3cc2c1
InChIInChI=1S/C41H25F12NO13S2/c42-38(43,44)36(57,39(45,46)47)5-7-64-34(55)27-13-26-11-24-14-29(4-3-22(24)16-31(26)33(17-27)69(61,62)63)66-67-37(40(48,49)50,41(51,52)53)6-8-65-35(56)28-12-25-10-23-9-20(19-54)1-2-21(23)15-30(25)32(18-28)68(58,59)60/h1-4,9-18,57H,5-8H2,(H,58,59,60)(H,61,62,63)
InChIKeyDDPNJBVVTXSCHS-UHFFFAOYSA-N
MW1031.75 g/mol
LogP9.49
Rot. Bonds13

About 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (PubChem CID 138492437) has the molecular formula C41H25F12NO13S2 and a molecular weight of 1031.75 g/mol. Its IUPAC name is 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.

Molecular Properties

Compound Name6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
PubChem CID138492437
Molecular FormulaC41H25F12NO13S2
Molecular Weight1031.75 g/mol
Exact Mass1031.06
IUPAC Name6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
SMILESN#Cc1ccc2cc3c(S(=O)(=O)O)cc(C(=O)OCCC(OOc4ccc5cc6c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc6cc5c4)(C(F)(F)F)C(F)(F)F)cc3cc2c1
InChIInChI=1S/C41H25F12NO13S2/c42-38(43,44)36(57,39(45,46)47)5-7-64-34(55)27-13-26-11-24-14-29(4-3-22(24)16-31(26)33(17-27)69(61,62)63)66-67-37(40(48,49)50,41(51,52)53)6-8-65-35(56)28-12-25-10-23-9-20(19-54)1-2-21(23)15-30(25)32(18-28)68(58,59)60/h1-4,9-18,57H,5-8H2,(H,58,59,60)(H,61,62,63)
InChIKeyDDPNJBVVTXSCHS-UHFFFAOYSA-N
XLogP9.49
TPSA223.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.75
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid with MolForge

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Related Compounds

6-isocyano-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
CID 140782552
3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1,5-disulfonic acid
CID 121444694
1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl 6-cyanonaphthalene-2-carboxylate
CID 154365403
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
anthracene-2,6-dicarbonitrile
CID 89012264
4-cyano-2-fluorobenzenesulfonic acid
CID 58462884
2-(4-cyanophenoxy)ethyl 4-methyl-3-sulfamoylbenzoate
CID 25434917
3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylbenzenesulfonic acid
CID 130398566
methyl 4-amino-6-cyanonaphthalene-2-carboxylate
CID 18680096
phosphanium 7-(16,16-dibutylicosoxycarbonyl)-5-sulfonaphthalene-2-carboxylate
CID 159435342
6-(4-aminobutoxy)naphthalene-2-carbonitrile
CID 71373025
7-(4-sulfophenyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylnaphthalene-1-sulfonate
CID 140782589

Frequently Asked Questions

What is the IUPAC name of 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The IUPAC name of 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (CID 138492437) is 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.
What is the SMILES notation for 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The canonical SMILES for 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is N#Cc1ccc2cc3c(S(=O)(=O)O)cc(C(=O)OCCC(OOc4ccc5cc6c(S(=O)(=O)O)cc(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)cc6cc5c4)(C(F)(F)F)C(F)(F)F)cc3cc2c1.
What is the InChIKey of 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The InChIKey is DDPNJBVVTXSCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F12NO13S2/c42-38(43,44)36(57,39(45,46)47)5-7-64-34(55)27-13-26-11-24-14-29(4-3-22(24)16-31(26)33(17-27)69(61,62)63)66-67-37(40(48,49)50,41(51,52)53)6-8-65-35(56)28-12-25-10-23-9-20(19-54)1-2-21(23)15-30(25)32(18-28)68(58,59)60/h1-4,9-18,57H,5-8H2,(H,58,59,60)(H,61,62,63).
What are the key properties of 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid has a molecular weight of 1031.75 g/mol, XLogP of 9.49, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-3-[4,4,4-trifluoro-3-[5-sulfo-7-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracen-2-yl]peroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is sourced from PubChem (CID 138492437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).