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

C24H19BrN8O2 — CID 22303545

IUPAC2-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
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C/C(Br)=C\c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C24H19BrN8O2/c25-18(15-17-7-3-1-4-8-17)16-26-32-24-30-22(27-19-9-5-2-6-10-19)29-23(31-24)28-20-11-13-21(14-12-20)33(34)35/h1-16H,(H3,27,28,29,30,31,32)/b18-15+,26-16+
InChIKeyVDGHJIDBBDFGHD-ZVJKTPJMSA-N
MW531.37 g/mol
LogP6.10
Rot. Bonds9

About 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

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 (PubChem CID 22303545) has the molecular formula C24H19BrN8O2 and a molecular weight of 531.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID22303545
Molecular FormulaC24H19BrN8O2
Molecular Weight531.37 g/mol
Exact Mass530.08
IUPAC Name2-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
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C/C(Br)=C\c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C24H19BrN8O2/c25-18(15-17-7-3-1-4-8-17)16-26-32-24-30-22(27-19-9-5-2-6-10-19)29-23(31-24)28-20-11-13-21(14-12-20)33(34)35/h1-16H,(H3,27,28,29,30,31,32)/b18-15+,26-16+
InChIKeyVDGHJIDBBDFGHD-ZVJKTPJMSA-N
XLogP6.10
TPSA130.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.37
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 2301718
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
2-bromo-6-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 136717072
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-dinitrophenol
CID 135833934
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 156663716
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171979391

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccc(Nc2nc(N/N=C/C(Br)=C\c3ccccc3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is VDGHJIDBBDFGHD-ZVJKTPJMSA-N. The full InChI is InChI=1S/C24H19BrN8O2/c25-18(15-17-7-3-1-4-8-17)16-26-32-24-30-22(27-19-9-5-2-6-10-19)29-23(31-24)28-20-11-13-21(14-12-20)33(34)35/h1-16H,(H3,27,28,29,30,31,32)/b18-15+,26-16+.
What are the key properties of 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?
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 has a molecular weight of 531.37 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22303545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).