3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid

C35H18F6N6O13S2 — CID 5481846

IUPAC3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(F)c(F)c(C(=O)O)c1F)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(F)c(F)c(C(=O)O)c1F)C2=O
InChIInChI=1S/C35H18F6N6O13S2/c36-17-9-19(27(40)23(25(17)38)33(50)51)44-46-29-21(61(55,56)57)7-11-5-13(1-3-15(11)31(29)48)42-35(54)43-14-2-4-16-12(6-14)8-22(62(58,59)60)30(32(16)49)47-45-20-10-18(37)26(39)24(28(20)41)34(52)53/h1-10,44-45H,(H,50,51)(H,52,53)(H2,42,43,54)(H,55,56,57)(H,58,59,60)
InChIKeyRWMDJLVLYOZDHZ-UHFFFAOYSA-N
MW908.68 g/mol
LogP5.35
Rot. Bonds10

About 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid

3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid (PubChem CID 5481846) has the molecular formula C35H18F6N6O13S2 and a molecular weight of 908.68 g/mol. Its IUPAC name is 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid
PubChem CID5481846
Molecular FormulaC35H18F6N6O13S2
Molecular Weight908.68 g/mol
Exact Mass908.03
IUPAC Name3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(F)c(F)c(C(=O)O)c1F)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(F)c(F)c(C(=O)O)c1F)C2=O
InChIInChI=1S/C35H18F6N6O13S2/c36-17-9-19(27(40)23(25(17)38)33(50)51)44-46-29-21(61(55,56)57)7-11-5-13(1-3-15(11)31(29)48)42-35(54)43-14-2-4-16-12(6-14)8-22(62(58,59)60)30(32(16)49)47-45-20-10-18(37)26(39)24(28(20)41)34(52)53/h1-10,44-45H,(H,50,51)(H,52,53)(H2,42,43,54)(H,55,56,57)(H,58,59,60)
InChIKeyRWMDJLVLYOZDHZ-UHFFFAOYSA-N
XLogP5.35
TPSA307.39 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.68
LogP ≤ 55.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid?
The IUPAC name of 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid (CID 5481846) is 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid.
What is the SMILES notation for 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid?
The canonical SMILES for 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(F)c(F)c(C(=O)O)c1F)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1cc(F)c(F)c(C(=O)O)c1F)C2=O.
What is the InChIKey of 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid?
The InChIKey is RWMDJLVLYOZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18F6N6O13S2/c36-17-9-19(27(40)23(25(17)38)33(50)51)44-46-29-21(61(55,56)57)7-11-5-13(1-3-15(11)31(29)48)42-35(54)43-14-2-4-16-12(6-14)8-22(62(58,59)60)30(32(16)49)47-45-20-10-18(37)26(39)24(28(20)41)34(52)53/h1-10,44-45H,(H,50,51)(H,52,53)(H2,42,43,54)(H,55,56,57)(H,58,59,60).
What are the key properties of 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid?
3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid has a molecular weight of 908.68 g/mol, XLogP of 5.35, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,5,6-trifluorobenzoic acid is sourced from PubChem (CID 5481846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).