6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

C27H22N8O3 — CID 56691185

IUPAC6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1
InChIInChI=1S/C27H22N8O3/c36-35(37)22-13-11-20(12-14-22)24-16-15-23(38-24)18-29-34-27-32-25(28-17-19-7-3-1-4-8-19)31-26(33-27)30-21-9-5-2-6-10-21/h1-16,18H,17H2,(H3,28,30,31,32,33,34)/b29-18+
InChIKeySNTHCQNQJXZGNW-RDRPBHBLSA-N
MW506.53 g/mol
LogP5.84
Rot. Bonds10

About 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine

6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 56691185) has the molecular formula C27H22N8O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID56691185
Molecular FormulaC27H22N8O3
Molecular Weight506.53 g/mol
Exact Mass506.18
IUPAC Name6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESO=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1
InChIInChI=1S/C27H22N8O3/c36-35(37)22-13-11-20(12-14-22)24-16-15-23(38-24)18-29-34-27-32-25(28-17-19-7-3-1-4-8-19)31-26(33-27)30-21-9-5-2-6-10-21/h1-16,18H,17H2,(H3,28,30,31,32,33,34)/b29-18+
InChIKeySNTHCQNQJXZGNW-RDRPBHBLSA-N
XLogP5.84
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(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
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
6-N-(4-fluorophenyl)-2-N,2-N-dimethyl-4-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 2860242
2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6299825
4-N-(3,4-dimethylphenyl)-2-N-[(E)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 118986216
6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 40771090
3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22829046
3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22547847
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acridin-9-amine
CID 44715002
2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4002300
5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
CID 136611948
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 18552485

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 56691185) is 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1.
What is the InChIKey of 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SNTHCQNQJXZGNW-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H22N8O3/c36-35(37)22-13-11-20(12-14-22)24-16-15-23(38-24)18-29-34-27-32-25(28-17-19-7-3-1-4-8-19)31-26(33-27)30-21-9-5-2-6-10-21/h1-16,18H,17H2,(H3,28,30,31,32,33,34)/b29-18+.
What are the key properties of 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 506.53 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56691185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).