(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C35H24N6O8S — CID 54611660

IUPAC(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-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/ccc(=O)/c(=N\Nc5ccc(S(=O)(=O)O)c6ccccc56)c4=O)cc3)cc2)C=CC1=O
InChIInChI=1S/C35H24N6O8S/c42-30-16-13-24(19-27(30)35(45)46)38-36-22-9-5-20(6-10-22)21-7-11-23(12-8-21)37-40-29-14-17-31(43)33(34(29)44)41-39-28-15-18-32(50(47,48)49)26-4-2-1-3-25(26)28/h1-19,36-37,39H,(H,45,46)(H,47,48,49)/b38-24-,40-29-,41-33+
InChIKeyDLVQKDGDQQDYCT-ZVGRESEKSA-N
MW688.68 g/mol
LogP3.12
Rot. Bonds9

About (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 54611660) has the molecular formula C35H24N6O8S and a molecular weight of 688.68 g/mol. Its IUPAC name is (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID54611660
Molecular FormulaC35H24N6O8S
Molecular Weight688.68 g/mol
Exact Mass688.14
IUPAC Name(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-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/ccc(=O)/c(=N\Nc5ccc(S(=O)(=O)O)c6ccccc56)c4=O)cc3)cc2)C=CC1=O
InChIInChI=1S/C35H24N6O8S/c42-30-16-13-24(19-27(30)35(45)46)38-36-22-9-5-20(6-10-22)21-7-11-23(12-8-21)37-40-29-14-17-31(43)33(34(29)44)41-39-28-15-18-32(50(47,48)49)26-4-2-1-3-25(26)28/h1-19,36-37,39H,(H,45,46)(H,47,48,49)/b38-24-,40-29-,41-33+
InChIKeyDLVQKDGDQQDYCT-ZVGRESEKSA-N
XLogP3.12
TPSA216.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.68
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 54611660) is (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-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/ccc(=O)/c(=N\Nc5ccc(S(=O)(=O)O)c6ccccc56)c4=O)cc3)cc2)C=CC1=O.
What is the InChIKey of (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is DLVQKDGDQQDYCT-ZVGRESEKSA-N. The full InChI is InChI=1S/C35H24N6O8S/c42-30-16-13-24(19-27(30)35(45)46)38-36-22-9-5-20(6-10-22)21-7-11-23(12-8-21)37-40-29-14-17-31(43)33(34(29)44)41-39-28-15-18-32(50(47,48)49)26-4-2-1-3-25(26)28/h1-19,36-37,39H,(H,45,46)(H,47,48,49)/b38-24-,40-29-,41-33+.
What are the key properties of (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?
(3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 688.68 g/mol, XLogP of 3.12, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[4-[(2Z)-2-[(5E)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 54611660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).