N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

C26H18N8O6 — CID 4198222

IUPACN-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCc1cc(-c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)c(C)c2)ccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C26H18N8O6/c1-13-11-15(3-5-17(13)27-19-7-9-21(33(35)36)25-23(19)29-39-31-25)16-4-6-18(14(2)12-16)28-20-8-10-22(34(37)38)26-24(20)30-40-32-26/h3-12,27-28H,1-2H3
InChIKeyJALQJXUGEJNWHR-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.35
Rot. Bonds7

About N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine

N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 4198222) has the molecular formula C26H18N8O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID4198222
Molecular FormulaC26H18N8O6
Molecular Weight538.48 g/mol
Exact Mass538.13
IUPAC NameN-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCc1cc(-c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)c(C)c2)ccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C26H18N8O6/c1-13-11-15(3-5-17(13)27-19-7-9-21(33(35)36)25-23(19)29-39-31-25)16-4-6-18(14(2)12-16)28-20-8-10-22(34(37)38)26-24(20)30-40-32-26/h3-12,27-28H,1-2H3
InChIKeyJALQJXUGEJNWHR-UHFFFAOYSA-N
XLogP6.35
TPSA188.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine 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

4-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine
CID 2836600
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
N-(2,3-dimethylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2904885
N-(3,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 4526993
5-(4-Ethylanilino)-4-nitro-2,1,3-benzoxadiazole
CID 3584130
5-(3,5-Dimethylanilino)-4-nitro-2,1,3-benzoxadiazole
CID 8143134
N-(2,4-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15996498
N-(2-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 24100086
N-(4-methylphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 2821620
N-(4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836626
N-(2,3-dimethylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 2905496
N-(2-methylphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
CID 356302

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 4198222) is N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is Cc1cc(-c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)c(C)c2)ccc1Nc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JALQJXUGEJNWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8O6/c1-13-11-15(3-5-17(13)27-19-7-9-21(33(35)36)25-23(19)29-39-31-25)16-4-6-18(14(2)12-16)28-20-8-10-22(34(37)38)26-24(20)30-40-32-26/h3-12,27-28H,1-2H3.
What are the key properties of N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 538.48 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-methyl-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]phenyl]-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 4198222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).