2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol

C30H28N2O2+2 — CID 23578276

About 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol

2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol (PubChem CID 23578276) has the molecular formula C30H28N2O2+2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol.

Molecular Properties

• Compound Name: 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol
• PubChem CID: 23578276
• Molecular Formula: C30H28N2O2+2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.21
• IUPAC Name: 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol
• SMILES: Oc1c(/C=[N+]2/CCC/[N+](=C/c3cccc(-c4ccccc4)c3O)C2)cccc1-c1ccccc1
• InChI: InChI=1S/C30H26N2O2/c33-29-25(14-7-16-27(29)23-10-3-1-4-11-23)20-31-18-9-19-32(22-31)21-26-15-8-17-28(30(26)34)24-12-5-2-6-13-24/h1-8,10-17,20-21H,9,18-19,22H2/p+2
• InChIKey: BFHUDIXKVILHSI-UHFFFAOYSA-P
• XLogP: 5.36
• TPSA: 46.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol?

The IUPAC name of 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol (CID 23578276) is 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol.

What is the SMILES notation for 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol?

The canonical SMILES for 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol is Oc1c(/C=[N+]2/CCC/[N+](=C/c3cccc(-c4ccccc4)c3O)C2)cccc1-c1ccccc1.

What is the InChIKey of 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol?

The InChIKey is BFHUDIXKVILHSI-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H26N2O2/c33-29-25(14-7-16-27(29)23-10-3-1-4-11-23)20-31-18-9-19-32(22-31)21-26-15-8-17-28(30(26)34)24-12-5-2-6-13-24/h1-8,10-17,20-21H,9,18-19,22H2/p+2.

What are the key properties of 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol?

2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol has a molecular weight of 448.57 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(3Z)-3-[(2-hydroxy-3-phenylphenyl)methylidene]-1,3-diazinane-1,3-diium-1-ylidene]methyl]-6-phenylphenol is sourced from PubChem (CID 23578276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).