4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

C23H19N9O5 — CID 3914765

IUPAC4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NN=Cc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19N9O5/c1-37-20-12-6-17(7-13-20)26-22-27-21(25-16-4-10-19(11-5-16)32(35)36)28-23(29-22)30-24-14-15-2-8-18(9-3-15)31(33)34/h2-14H,1H3,(H3,25,26,27,28,29,30)
InChIKeyDXWSMKWPMFYBBC-UHFFFAOYSA-N
MW501.46 g/mol
LogP4.63
Rot. Bonds10

About 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 3914765) has the molecular formula C23H19N9O5 and a molecular weight of 501.46 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID3914765
Molecular FormulaC23H19N9O5
Molecular Weight501.46 g/mol
Exact Mass501.15
IUPAC Name4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(Nc2nc(NN=Cc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H19N9O5/c1-37-20-12-6-17(7-13-20)26-22-27-21(25-16-4-10-19(11-5-16)32(35)36)28-23(29-22)30-24-14-15-2-8-18(9-3-15)31(33)34/h2-14H,1H3,(H3,25,26,27,28,29,30)
InChIKeyDXWSMKWPMFYBBC-UHFFFAOYSA-N
XLogP4.63
TPSA182.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3099892
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
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)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
2-bromo-6-[[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135423176
2-methoxy-6-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479360
4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136835420
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-2-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 6229337
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 3914765) is 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NN=Cc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DXWSMKWPMFYBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9O5/c1-37-20-12-6-17(7-13-20)26-22-27-21(25-16-4-10-19(11-5-16)32(35)36)28-23(29-22)30-24-14-15-2-8-18(9-3-15)31(33)34/h2-14H,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 501.46 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3914765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).