(3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C35H25N5O7S — CID 5474069

IUPAC(3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(N/N=C4/C(=O)c5cc(Nc6ccccc6)ccc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O
InChIInChI=1S/C35H25N5O7S/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24/h1-20,36-38H,(H,43,44)(H,45,46,47)/b39-28+,40-33+
InChIKeyYDRZOXIVTXMCGU-SBUCIPIWSA-N
MW659.68 g/mol
LogP5.91
Rot. Bonds9

About (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 5474069) has the molecular formula C35H25N5O7S and a molecular weight of 659.68 g/mol. Its IUPAC name is (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID5474069
Molecular FormulaC35H25N5O7S
Molecular Weight659.68 g/mol
Exact Mass659.15
IUPAC Name(3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(N/N=C4/C(=O)c5cc(Nc6ccccc6)ccc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O
InChIInChI=1S/C35H25N5O7S/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24/h1-20,36-38H,(H,43,44)(H,45,46,47)/b39-28+,40-33+
InChIKeyYDRZOXIVTXMCGU-SBUCIPIWSA-N
XLogP5.91
TPSA186.62 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 5474069) is (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is O=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(N/N=C4/C(=O)c5cc(Nc6ccccc6)ccc5C=C4S(=O)(=O)O)cc3)cc2)C=CC1=O.
What is the InChIKey of (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is YDRZOXIVTXMCGU-SBUCIPIWSA-N. The full InChI is InChI=1S/C35H25N5O7S/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24/h1-20,36-38H,(H,43,44)(H,45,46,47)/b39-28+,40-33+.
What are the key properties of (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
(3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 659.68 g/mol, XLogP of 5.91, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[4-[(2Z)-2-(7-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 5474069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).