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

C35H16F8N6O13S2 — CID 5481845

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

4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 5481845) has the molecular formula C35H16F8N6O13S2 and a molecular weight of 944.66 g/mol. Its IUPAC name is 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid
• PubChem CID: 5481845
• Molecular Formula: C35H16F8N6O13S2
• Molecular Weight: 944.66 g/mol
• Exact Mass: 944.01
• IUPAC Name: 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid
• SMILES: O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1c(F)c(F)c(C(=O)O)c(F)c1F)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1c(F)c(F)c(C(=O)O)c(F)c1F)C2=O
• InChI: InChI=1S/C35H16F8N6O13S2/c36-19-17(33(52)53)20(37)24(41)29(23(19)40)48-46-27-15(63(57,58)59)7-9-5-11(1-3-13(9)31(27)50)44-35(56)45-12-2-4-14-10(6-12)8-16(64(60,61)62)28(32(14)51)47-49-30-25(42)21(38)18(34(54)55)22(39)26(30)43/h1-8,48-49H,(H,52,53)(H,54,55)(H2,44,45,56)(H,57,58,59)(H,60,61,62)
• InChIKey: FOUKFJJSRZXSOT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 307.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid?

The IUPAC name of 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid (CID 5481845) is 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1c(F)c(F)c(C(=O)O)c(F)c1F)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1c(F)c(F)c(C(=O)O)c(F)c1F)C2=O.

What is the InChIKey of 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid?

The InChIKey is FOUKFJJSRZXSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H16F8N6O13S2/c36-19-17(33(52)53)20(37)24(41)29(23(19)40)48-46-27-15(63(57,58)59)7-9-5-11(1-3-13(9)31(27)50)44-35(56)45-12-2-4-14-10(6-12)8-16(64(60,61)62)28(32(14)51)47-49-30-25(42)21(38)18(34(54)55)22(39)26(30)43/h1-8,48-49H,(H,52,53)(H,54,55)(H2,44,45,56)(H,57,58,59)(H,60,61,62).

What are the key properties of 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid?

4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 944.66 g/mol, XLogP of 5.63, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 5481845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).