[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate

C40H24N6O12S — CID 46501086

IUPAC[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C(Oc1ccccc1/C=N/c1ccc(Sc2ccc(/N=C/c3ccccc3OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C40H24N6O12S/c47-39(27-17-31(43(49)50)21-32(18-27)44(51)52)57-37-7-3-1-5-25(37)23-41-29-9-13-35(14-10-29)59-36-15-11-30(12-16-36)42-24-26-6-2-4-8-38(26)58-40(48)28-19-33(45(53)54)22-34(20-28)46(55)56/h1-24H/b41-23+,42-24+
InChIKeyGTYYTXVPLVJOLD-WAJJMWJGSA-N
MW812.73 g/mol
LogP9.41
Rot. Bonds14

About [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate

[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 46501086) has the molecular formula C40H24N6O12S and a molecular weight of 812.73 g/mol. Its IUPAC name is [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate
PubChem CID46501086
Molecular FormulaC40H24N6O12S
Molecular Weight812.73 g/mol
Exact Mass812.12
IUPAC Name[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate
SMILESO=C(Oc1ccccc1/C=N/c1ccc(Sc2ccc(/N=C/c3ccccc3OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C40H24N6O12S/c47-39(27-17-31(43(49)50)21-32(18-27)44(51)52)57-37-7-3-1-5-25(37)23-41-29-9-13-35(14-10-29)59-36-15-11-30(12-16-36)42-24-26-6-2-4-8-38(26)58-40(48)28-19-33(45(53)54)22-34(20-28)46(55)56/h1-24H/b41-23+,42-24+
InChIKeyGTYYTXVPLVJOLD-WAJJMWJGSA-N
XLogP9.41
TPSA249.88 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.73
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'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 [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 4129651
tris[2-[(3-hydroxyphenyl)iminomethyl]phenyl] benzene-1,3,5-tricarboxylate
CID 171716142
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine
CID 87673126
1-(2-methoxy-4-piperidin-1-ylphenyl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 126259029
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[(Z)-(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 5398323
[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 728085

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate (CID 46501086) is [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate is O=C(Oc1ccccc1/C=N/c1ccc(Sc2ccc(/N=C/c3ccccc3OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is GTYYTXVPLVJOLD-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H24N6O12S/c47-39(27-17-31(43(49)50)21-32(18-27)44(51)52)57-37-7-3-1-5-25(37)23-41-29-9-13-35(14-10-29)59-36-15-11-30(12-16-36)42-24-26-6-2-4-8-38(26)58-40(48)28-19-33(45(53)54)22-34(20-28)46(55)56/h1-24H/b41-23+,42-24+.
What are the key properties of [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate?
[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 812.73 g/mol, XLogP of 9.41, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 46501086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).