2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol

C22H17I2N7O — CID 135531635

IUPAC2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H17I2N7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-13,32H,(H3,26,27,28,29,30,31)/b25-13+
InChIKeyDCNJOYZTXDMTQO-DHRITJCHSA-N
MW649.23 g/mol
LogP5.72
Rot. Bonds7

About 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol

2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol (PubChem CID 135531635) has the molecular formula C22H17I2N7O and a molecular weight of 649.23 g/mol. Its IUPAC name is 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
PubChem CID135531635
Molecular FormulaC22H17I2N7O
Molecular Weight649.23 g/mol
Exact Mass648.96
IUPAC Name2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C22H17I2N7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-13,32H,(H3,26,27,28,29,30,31)/b25-13+
InChIKeyDCNJOYZTXDMTQO-DHRITJCHSA-N
XLogP5.72
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.23
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol?
The IUPAC name of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol (CID 135531635) is 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol?
The InChIKey is DCNJOYZTXDMTQO-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17I2N7O/c23-15-11-14(19(32)18(24)12-15)13-25-31-22-29-20(26-16-7-3-1-4-8-16)28-21(30-22)27-17-9-5-2-6-10-17/h1-13,32H,(H3,26,27,28,29,30,31)/b25-13+.
What are the key properties of 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol?
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol has a molecular weight of 649.23 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol is sourced from PubChem (CID 135531635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).