2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C21H17N7O2 — CID 71593523

IUPAC2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H17N7O2/c29-28(30)18-13-11-17(12-14-18)24-21-26-19(22-15-7-3-1-4-8-15)25-20(27-21)23-16-9-5-2-6-10-16/h1-14H,(H3,22,23,24,25,26,27)
InChIKeyIDNKKFXACABELF-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.01
Rot. Bonds7

About 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 71593523) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID71593523
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H17N7O2/c29-28(30)18-13-11-17(12-14-18)24-21-26-19(22-15-7-3-1-4-8-15)25-20(27-21)23-16-9-5-2-6-10-16/h1-14H,(H3,22,23,24,25,26,27)
InChIKeyIDNKKFXACABELF-UHFFFAOYSA-N
XLogP5.01
TPSA117.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 156663716
6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 86206737
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 22303545
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol
CID 135939450
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6029132
N-(4-nitrophenyl)-2-benzofuran-1-amine
CID 175690055

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 71593523) is 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is O=[N+]([O-])c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IDNKKFXACABELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c29-28(30)18-13-11-17(12-14-18)24-21-26-19(22-15-7-3-1-4-8-15)25-20(27-21)23-16-9-5-2-6-10-16/h1-14H,(H3,22,23,24,25,26,27).
What are the key properties of 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 399.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 71593523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).