N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide

C40H32N10O6 — CID 4066202

IUPACN-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
SMILESCOc1cc(-c2ccc(/N=N/C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1/N=N/C(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C40H32N10O6/c1-55-37-25-29(13-23-35(37)43-47-39(27-9-5-3-6-10-27)45-41-31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)44-48-40(28-11-7-4-8-12-28)46-42-32-17-21-34(22-18-32)50(53)54/h3-26,41-42H,1-2H3/b45-39?,46-40?,47-43+,48-44+
InChIKeyNHKRPSVRVUKAJC-XIKNENHQSA-N
MW748.76 g/mol
LogP10.30
Rot. Bonds13

About N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide

N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide (PubChem CID 4066202) has the molecular formula C40H32N10O6 and a molecular weight of 748.76 g/mol. Its IUPAC name is N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
PubChem CID4066202
Molecular FormulaC40H32N10O6
Molecular Weight748.76 g/mol
Exact Mass748.25
IUPAC NameN-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
SMILESCOc1cc(-c2ccc(/N=N/C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1/N=N/C(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C40H32N10O6/c1-55-37-25-29(13-23-35(37)43-47-39(27-9-5-3-6-10-27)45-41-31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)44-48-40(28-11-7-4-8-12-28)46-42-32-17-21-34(22-18-32)50(53)54/h3-26,41-42H,1-2H3/b45-39?,46-40?,47-43+,48-44+
InChIKeyNHKRPSVRVUKAJC-XIKNENHQSA-N
XLogP10.30
TPSA202.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.76
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 170853634
N-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylaniline
CID 86081155
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
4-nitro-N-[(Z)-[nitro(phenyl)methylidene]amino]aniline
CID 12706501
N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
CID 154521485
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
N'-(4-methoxyanilino)-N-[(5-nitro-2-pyridinyl)imino]pyridine-3-carboximidamide
CID 20614337
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624062
(2Z,3Z)-3-methoxyimino-2-[(4-nitrophenyl)hydrazinylidene]-1-phenylpropan-1-one
CID 40512668
[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
CID 89092881

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide?
The IUPAC name of N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide (CID 4066202) is N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide.
What is the SMILES notation for N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide?
The canonical SMILES for N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide is COc1cc(-c2ccc(/N=N/C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1/N=N/C(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide?
The InChIKey is NHKRPSVRVUKAJC-XIKNENHQSA-N. The full InChI is InChI=1S/C40H32N10O6/c1-55-37-25-29(13-23-35(37)43-47-39(27-9-5-3-6-10-27)45-41-31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)44-48-40(28-11-7-4-8-12-28)46-42-32-17-21-34(22-18-32)50(53)54/h3-26,41-42H,1-2H3/b45-39?,46-40?,47-43+,48-44+.
What are the key properties of N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide?
N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide has a molecular weight of 748.76 g/mol, XLogP of 10.30, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide is sourced from PubChem (CID 4066202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).