(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid

C34H22N10O15S2 — CID 11988118

IUPAC(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid
SMILESO=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N\Nc1cc(=NNc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(=O)c(=NNc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C34H22N10O15S2/c45-28-16-29(60(54,55)56)24-13-21(43(50)51)9-11-23(24)31(28)40-39-27-15-26(33(46)32(34(27)47)41-37-19-5-7-20(8-6-19)42(48)49)38-36-18-3-1-17(2-4-18)35-25-12-10-22(44(52)53)14-30(25)61(57,58)59/h1-16,35-37,39H,(H,54,55,56)(H,57,58,59)/b38-26?,40-31+,41-32?
InChIKeyOSOMBBZMHNCZCH-ZAAUNHJPSA-N
MW874.74 g/mol
LogP2.48
Rot. Bonds13

About (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid

(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid (PubChem CID 11988118) has the molecular formula C34H22N10O15S2 and a molecular weight of 874.74 g/mol. Its IUPAC name is (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid
PubChem CID11988118
Molecular FormulaC34H22N10O15S2
Molecular Weight874.74 g/mol
Exact Mass874.07
IUPAC Name(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid
SMILESO=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N\Nc1cc(=NNc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(=O)c(=NNc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C34H22N10O15S2/c45-28-16-29(60(54,55)56)24-13-21(43(50)51)9-11-23(24)31(28)40-39-27-15-26(33(46)32(34(27)47)41-37-19-5-7-20(8-6-19)42(48)49)38-36-18-3-1-17(2-4-18)35-25-12-10-22(44(52)53)14-30(25)61(57,58)59/h1-16,35-37,39H,(H,54,55,56)(H,57,58,59)/b38-26?,40-31+,41-32?
InChIKeyOSOMBBZMHNCZCH-ZAAUNHJPSA-N
XLogP2.48
TPSA374.57 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.74
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid?
The IUPAC name of (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid (CID 11988118) is (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid.
What is the SMILES notation for (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid?
The canonical SMILES for (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid is O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N\Nc1cc(=NNc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)cc2)c(=O)c(=NNc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid?
The InChIKey is OSOMBBZMHNCZCH-ZAAUNHJPSA-N. The full InChI is InChI=1S/C34H22N10O15S2/c45-28-16-29(60(54,55)56)24-13-21(43(50)51)9-11-23(24)31(28)40-39-27-15-26(33(46)32(34(27)47)41-37-19-5-7-20(8-6-19)42(48)49)38-36-18-3-1-17(2-4-18)35-25-12-10-22(44(52)53)14-30(25)61(57,58)59/h1-16,35-37,39H,(H,54,55,56)(H,57,58,59)/b38-26?,40-31+,41-32?.
What are the key properties of (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid?
(4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid has a molecular weight of 874.74 g/mol, XLogP of 2.48, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-nitro-4-[[5-[(4-nitrophenyl)hydrazinylidene]-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4,6-dioxocyclohexen-1-yl]hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid is sourced from PubChem (CID 11988118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).