disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate

C36H20F6N6Na2O8S2 — CID 10854971

IUPACdisodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate
SMILESO=C(Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4NC(=O)C(F)(F)F)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12)C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C36H22F6N6O8S2.2Na/c37-35(38,39)33(49)43-31-25-7-3-1-5-23(25)29(57(51,52)53)17-27(31)47-45-21-13-9-19(10-14-21)20-11-15-22(16-12-20)46-48-28-18-30(58(54,55)56)24-6-2-4-8-26(24)32(28)44-34(50)36(40,41)42;;/h1-18H,(H,43,49)(H,44,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b47-45+,48-46+;;
InChIKeyXPNUCFNJYPNTOW-YSCUHTNISA-L
MW888.69 g/mol
LogP3.31
Rot. Bonds9

About disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate

disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate (PubChem CID 10854971) has the molecular formula C36H20F6N6Na2O8S2 and a molecular weight of 888.69 g/mol. Its IUPAC name is disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate
PubChem CID10854971
Molecular FormulaC36H20F6N6Na2O8S2
Molecular Weight888.69 g/mol
Exact Mass888.05
IUPAC Namedisodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate
SMILESO=C(Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4NC(=O)C(F)(F)F)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12)C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/C36H22F6N6O8S2.2Na/c37-35(38,39)33(49)43-31-25-7-3-1-5-23(25)29(57(51,52)53)17-27(31)47-45-21-13-9-19(10-14-21)20-11-15-22(16-12-20)46-48-28-18-30(58(54,55)56)24-6-2-4-8-26(24)32(28)44-34(50)36(40,41)42;;/h1-18H,(H,43,49)(H,44,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b47-45+,48-46+;;
InChIKeyXPNUCFNJYPNTOW-YSCUHTNISA-L
XLogP3.31
TPSA222.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.69
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate?
The IUPAC name of disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate (CID 10854971) is disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate.
What is the SMILES notation for disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate?
The canonical SMILES for disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate is O=C(Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5ccccc5c4NC(=O)C(F)(F)F)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12)C(F)(F)F.[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate?
The InChIKey is XPNUCFNJYPNTOW-YSCUHTNISA-L. The full InChI is InChI=1S/C36H22F6N6O8S2.2Na/c37-35(38,39)33(49)43-31-25-7-3-1-5-23(25)29(57(51,52)53)17-27(31)47-45-21-13-9-19(10-14-21)20-11-15-22(16-12-20)46-48-28-18-30(58(54,55)56)24-6-2-4-8-26(24)32(28)44-34(50)36(40,41)42;;/h1-18H,(H,43,49)(H,44,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b47-45+,48-46+;;.
What are the key properties of disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate?
disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate has a molecular weight of 888.69 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-[4-[[4-sulfonato-1-[(2,2,2-trifluoroacetyl)amino]naphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-4-[(2,2,2-trifluoroacetyl)amino]naphthalene-1-sulfonate is sourced from PubChem (CID 10854971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).