[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

C35H28N8O13 — CID 11193558

IUPAC[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
SMILESC=C(CCCCC(=O)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C35H28N8O13/c1-22(38-36-20-23-6-10-31(11-7-23)55-34(45)25-14-27(40(47)48)18-28(15-25)41(49)50)4-2-3-5-33(44)39-37-21-24-8-12-32(13-9-24)56-35(46)26-16-29(42(51)52)19-30(17-26)43(53)54/h6-21,38H,1-5H2,(H,39,44)/b36-20+,37-21+
InChIKeyICPXVSYYBAXFRR-UHQZYLKYSA-N
MW768.65 g/mol
LogP5.91
Rot. Bonds18

About [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate

[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 11193558) has the molecular formula C35H28N8O13 and a molecular weight of 768.65 g/mol. Its IUPAC name is [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
PubChem CID11193558
Molecular FormulaC35H28N8O13
Molecular Weight768.65 g/mol
Exact Mass768.18
IUPAC Name[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
SMILESC=C(CCCCC(=O)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C35H28N8O13/c1-22(38-36-20-23-6-10-31(11-7-23)55-34(45)25-14-27(40(47)48)18-28(15-25)41(49)50)4-2-3-5-33(44)39-37-21-24-8-12-32(13-9-24)56-35(46)26-16-29(42(51)52)19-30(17-26)43(53)54/h6-21,38H,1-5H2,(H,39,44)/b36-20+,37-21+
InChIKeyICPXVSYYBAXFRR-UHQZYLKYSA-N
XLogP5.91
TPSA291.01 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
[4-[(E)-[4-[(4-nitrobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130386
[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6127919
[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4152230
[4-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 98298326
[4-[(heptanoylhydrazinylidene)methyl]phenyl] benzoate
CID 3690699
[4-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1270719
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 75609861

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate (CID 11193558) is [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is C=C(CCCCC(=O)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is ICPXVSYYBAXFRR-UHQZYLKYSA-N. The full InChI is InChI=1S/C35H28N8O13/c1-22(38-36-20-23-6-10-31(11-7-23)55-34(45)25-14-27(40(47)48)18-28(15-25)41(49)50)4-2-3-5-33(44)39-37-21-24-8-12-32(13-9-24)56-35(46)26-16-29(42(51)52)19-30(17-26)43(53)54/h6-21,38H,1-5H2,(H,39,44)/b36-20+,37-21+.
What are the key properties of [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate?
[4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 768.65 g/mol, XLogP of 5.91, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[7-[(2E)-2-[[4-(3,5-dinitrobenzoyl)oxyphenyl]methylidene]hydrazinyl]-7-oxohept-1-en-2-yl]hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 11193558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).