4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline

C58H46N8O4S — CID 101487550

IUPAC4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
SMILESO=[N+]([O-])c1ccccc1CNCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(CNCc6ccccc6[N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C58H46N8O4S/c67-65(68)55-17-9-7-11-45(55)39-59-37-41-19-27-49(28-20-41)63(47-13-3-1-4-14-47)51-31-23-43(24-32-51)53-35-36-54(58-57(53)61-71-62-58)44-25-33-52(34-26-44)64(48-15-5-2-6-16-48)50-29-21-42(22-30-50)38-60-40-46-12-8-10-18-56(46)66(69)70/h1-36,59-60H,37-40H2
InChIKeyCNKOEGNYBNRNLE-UHFFFAOYSA-N
MW951.13 g/mol
LogP14.36
Rot. Bonds18

About 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline

4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline (PubChem CID 101487550) has the molecular formula C58H46N8O4S and a molecular weight of 951.13 g/mol. Its IUPAC name is 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
PubChem CID101487550
Molecular FormulaC58H46N8O4S
Molecular Weight951.13 g/mol
Exact Mass950.34
IUPAC Name4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
SMILESO=[N+]([O-])c1ccccc1CNCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(CNCc6ccccc6[N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C58H46N8O4S/c67-65(68)55-17-9-7-11-45(55)39-59-37-41-19-27-49(28-20-41)63(47-13-3-1-4-14-47)51-31-23-43(24-32-51)53-35-36-54(58-57(53)61-71-62-58)44-25-33-52(34-26-44)64(48-15-5-2-6-16-48)50-29-21-42(22-30-50)38-60-40-46-12-8-10-18-56(46)66(69)70/h1-36,59-60H,37-40H2
InChIKeyCNKOEGNYBNRNLE-UHFFFAOYSA-N
XLogP14.36
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.13
LogP ≤ 514.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline 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-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
1,2-dinitrobenzene;N,N-diphenylaniline
CID 174468566
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
1-(6-methoxy-3-pyridinyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 28712735
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
CID 102592010

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline (CID 101487550) is 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline is O=[N+]([O-])c1ccccc1CNCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(CNCc6ccccc6[N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
The InChIKey is CNKOEGNYBNRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N8O4S/c67-65(68)55-17-9-7-11-45(55)39-59-37-41-19-27-49(28-20-41)63(47-13-3-1-4-14-47)51-31-23-43(24-32-51)53-35-36-54(58-57(53)61-71-62-58)44-25-33-52(34-26-44)64(48-15-5-2-6-16-48)50-29-21-42(22-30-50)38-60-40-46-12-8-10-18-56(46)66(69)70/h1-36,59-60H,37-40H2.
What are the key properties of 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline?
4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline has a molecular weight of 951.13 g/mol, XLogP of 14.36, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-nitrophenyl)methylamino]methyl]-N-[4-[4-[4-(N-[4-[[(2-nitrophenyl)methylamino]methyl]phenyl]anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 101487550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).