(3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

C28H18N8O14S2 — CID 91998345

IUPAC(3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(N/N=c3/ccc(=O)/c(=N\Nc4cc([N+](=O)[O-])ccc4O)c3=O)c21
InChIInChI=1S/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50)/b30-18-,33-25+,34-26-
InChIKeyLDWRCTWURCZNSB-ATLSNVFUSA-N
MW754.63 g/mol
LogP0.80
Rot. Bonds10

About (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

(3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 91998345) has the molecular formula C28H18N8O14S2 and a molecular weight of 754.63 g/mol. Its IUPAC name is (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name(3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
PubChem CID91998345
Molecular FormulaC28H18N8O14S2
Molecular Weight754.63 g/mol
Exact Mass754.04
IUPAC Name(3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
SMILESO=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(N/N=c3/ccc(=O)/c(=N\Nc4cc([N+](=O)[O-])ccc4O)c3=O)c21
InChIInChI=1S/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50)/b30-18-,33-25+,34-26-
InChIKeyLDWRCTWURCZNSB-ATLSNVFUSA-N
XLogP0.80
TPSA339.63 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.63
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?
The IUPAC name of (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 91998345) is (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.
What is the SMILES notation for (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?
The canonical SMILES for (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(N/N=c3/ccc(=O)/c(=N\Nc4cc([N+](=O)[O-])ccc4O)c3=O)c21.
What is the InChIKey of (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?
The InChIKey is LDWRCTWURCZNSB-ATLSNVFUSA-N. The full InChI is InChI=1S/C28H18N8O14S2/c37-21-7-5-16(36(43)44)11-19(21)31-33-25-22(38)8-6-18(27(25)39)30-32-20-12-17(51(45,46)47)9-13-10-23(52(48,49)50)26(28(40)24(13)20)34-29-14-1-3-15(4-2-14)35(41)42/h1-12,29,31-32,37H,(H,45,46,47)(H,48,49,50)/b30-18-,33-25+,34-26-.
What are the key properties of (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?
(3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 754.63 g/mol, XLogP of 0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[(2Z)-2-[(5E)-5-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-3-[(4-nitrophenyl)hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 91998345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).