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

C46H28N6O4S — CID 132521798

IUPACN-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc(C#Cc3ccc(C#Cc4ccc(N(c5ccccc5)c5ccc([N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C46H28N6O4S/c53-51(54)43-29-25-41(26-30-43)49(37-7-3-1-4-8-37)39-21-13-33(14-22-39)11-17-35-19-20-36(46-45(35)47-57-48-46)18-12-34-15-23-40(24-16-34)50(38-9-5-2-6-10-38)42-27-31-44(32-28-42)52(55)56/h1-10,13-16,19-32H
InChIKeyPTUXCUGYIHRPCR-UHFFFAOYSA-N
MW760.83 g/mol
LogP11.25
Rot. Bonds8

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

N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline (PubChem CID 132521798) has the molecular formula C46H28N6O4S and a molecular weight of 760.83 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline
PubChem CID132521798
Molecular FormulaC46H28N6O4S
Molecular Weight760.83 g/mol
Exact Mass760.19
IUPAC NameN-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline
SMILESO=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc(C#Cc3ccc(C#Cc4ccc(N(c5ccccc5)c5ccc([N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C46H28N6O4S/c53-51(54)43-29-25-41(26-30-43)49(37-7-3-1-4-8-37)39-21-13-33(14-22-39)11-17-35-19-20-36(46-45(35)47-57-48-46)18-12-34-15-23-40(24-16-34)50(38-9-5-2-6-10-38)42-27-31-44(32-28-42)52(55)56/h1-10,13-16,19-32H
InChIKeyPTUXCUGYIHRPCR-UHFFFAOYSA-N
XLogP11.25
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.83
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline with MolForge

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Related Compounds

N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
CID 176657563
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
azane;nitrobenzene
CID 23197461
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
4-[9,9-bis(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]fluoren-2-yl]-N,N-diphenylaniline
CID 130251893
5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine
CID 177461712

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline?
The IUPAC name of N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline (CID 132521798) is N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline.
What is the SMILES notation for N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline?
The canonical SMILES for N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline is O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc(C#Cc3ccc(C#Cc4ccc(N(c5ccccc5)c5ccc([N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline?
The InChIKey is PTUXCUGYIHRPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O4S/c53-51(54)43-29-25-41(26-30-43)49(37-7-3-1-4-8-37)39-21-13-33(14-22-39)11-17-35-19-20-36(46-45(35)47-57-48-46)18-12-34-15-23-40(24-16-34)50(38-9-5-2-6-10-38)42-27-31-44(32-28-42)52(55)56/h1-10,13-16,19-32H.
What are the key properties of N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline?
N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline has a molecular weight of 760.83 g/mol, XLogP of 11.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline is sourced from PubChem (CID 132521798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).