2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine

C26H20ClN7O — CID 5339899

IUPAC2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESClc1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1
InChIInChI=1S/C26H20ClN7O/c27-22-14-8-7-13-21(22)23-16-15-20(35-23)17-28-34-26-32-24(29-18-9-3-1-4-10-18)31-25(33-26)30-19-11-5-2-6-12-19/h1-17H,(H3,29,30,31,32,33,34)/b28-17+
InChIKeyLNLXKFAKNCBXGZ-OGLMXYFKSA-N
MW481.95 g/mol
LogP6.72
Rot. Bonds8

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

2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 5339899) has the molecular formula C26H20ClN7O and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID5339899
Molecular FormulaC26H20ClN7O
Molecular Weight481.95 g/mol
Exact Mass481.14
IUPAC Name2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
SMILESClc1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1
InChIInChI=1S/C26H20ClN7O/c27-22-14-8-7-13-21(22)23-16-15-20(35-23)17-28-34-26-32-24(29-18-9-3-1-4-10-18)31-25(33-26)30-19-11-5-2-6-12-19/h1-17H,(H3,29,30,31,32,33,34)/b28-17+
InChIKeyLNLXKFAKNCBXGZ-OGLMXYFKSA-N
XLogP6.72
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine (CID 5339899) is 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is Clc1ccccc1-c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1.
What is the InChIKey of 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LNLXKFAKNCBXGZ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H20ClN7O/c27-22-14-8-7-13-21(22)23-16-15-20(35-23)17-28-34-26-32-24(29-18-9-3-1-4-10-18)31-25(33-26)30-19-11-5-2-6-12-19/h1-17H,(H3,29,30,31,32,33,34)/b28-17+.
What are the key properties of 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 481.95 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 5339899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).