N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide

C40H32N10O6 — CID 170853634

IUPACN'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide
SMILESCOc1cc(-c2ccc(N/N=C(\N=N\c3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1N/N=C(\N=N\c1ccc([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/h3-26,43-44H,1-2H3/b45-41+,46-42+,47-39-,48-40-
InChIKeyKEMIHQQODRIPRE-PNYJGCCDSA-N
MW748.76 g/mol
LogP10.30
Rot. Bonds13

About N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide

N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide (PubChem CID 170853634) 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-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide
PubChem CID170853634
Molecular FormulaC40H32N10O6
Molecular Weight748.76 g/mol
Exact Mass748.25
IUPAC NameN'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide
SMILESCOc1cc(-c2ccc(N/N=C(\N=N\c3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1N/N=C(\N=N\c1ccc([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/h3-26,43-44H,1-2H3/b45-41+,46-42+,47-39-,48-40-
InChIKeyKEMIHQQODRIPRE-PNYJGCCDSA-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-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
CID 4066202
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
N'-anilino-3,4-dimethoxy-N-phenyliminobenzenecarboximidamide
CID 6520538
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
(4-nitrophenyl)-phenyldiazene
CID 17222
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
CID 154521485
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338

Frequently Asked Questions

What is the IUPAC name of N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide?
The IUPAC name of N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide (CID 170853634) is N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide.
What is the SMILES notation for N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide?
The canonical SMILES for N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide is COc1cc(-c2ccc(N/N=C(\N=N\c3ccc([N+](=O)[O-])cc3)c3ccccc3)c(OC)c2)ccc1N/N=C(\N=N\c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide?
The InChIKey is KEMIHQQODRIPRE-PNYJGCCDSA-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/h3-26,43-44H,1-2H3/b45-41+,46-42+,47-39-,48-40-.
What are the key properties of N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide?
N'-[2-methoxy-4-[3-methoxy-4-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide 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-[(2Z)-2-[[(4-nitrophenyl)diazenyl]-phenylmethylidene]hydrazinyl]phenyl]anilino]-N-(4-nitrophenyl)iminobenzenecarboximidamide is sourced from PubChem (CID 170853634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).