2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)

C28H28N8O3Rf6-6 — CID 58059740

IUPAC2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)
SMILES[CH2-]N([CH2-])c1ccc(Cc2nc(Nc3ccc(N([CH2-])[CH2-])cc3O)nc(Nc3ccc(N([CH2-])[CH2-])cc3O)n2)c(O)c1.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/C28H28N8O3.6Rf/c1-34(2)18-8-7-17(23(37)14-18)13-26-31-27(29-21-11-9-19(35(3)4)15-24(21)38)33-28(32-26)30-22-12-10-20(36(5)6)16-25(22)39;;;;;;/h7-12,14-16,37-39H,1-6,13H2,(H2,29,30,31,32,33);;;;;;/q-6;;;;;;
InChIKeyITUXKVLHYAFNDB-UHFFFAOYSA-N
MW2126.59 g/mol
LogP5.24
Rot. Bonds9

About 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)

2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium) (PubChem CID 58059740) has the molecular formula C28H28N8O3Rf6-6 and a molecular weight of 2126.59 g/mol. Its IUPAC name is 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium).

Molecular Properties

Compound Name2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)
PubChem CID58059740
Molecular FormulaC28H28N8O3Rf6-6
Molecular Weight2126.59 g/mol
Exact Mass2126.96
IUPAC Name2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)
SMILES[CH2-]N([CH2-])c1ccc(Cc2nc(Nc3ccc(N([CH2-])[CH2-])cc3O)nc(Nc3ccc(N([CH2-])[CH2-])cc3O)n2)c(O)c1.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/C28H28N8O3.6Rf/c1-34(2)18-8-7-17(23(37)14-18)13-26-31-27(29-21-11-9-19(35(3)4)15-24(21)38)33-28(32-26)30-22-12-10-20(36(5)6)16-25(22)39;;;;;;/h7-12,14-16,37-39H,1-6,13H2,(H2,29,30,31,32,33);;;;;;/q-6;;;;;;
InChIKeyITUXKVLHYAFNDB-UHFFFAOYSA-N
XLogP5.24
TPSA133.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.59
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)?
The IUPAC name of 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium) (CID 58059740) is 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium).
What is the SMILES notation for 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)?
The canonical SMILES for 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium) is [CH2-]N([CH2-])c1ccc(Cc2nc(Nc3ccc(N([CH2-])[CH2-])cc3O)nc(Nc3ccc(N([CH2-])[CH2-])cc3O)n2)c(O)c1.[Rf].[Rf].[Rf].[Rf].[Rf].[Rf].
What is the InChIKey of 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)?
The InChIKey is ITUXKVLHYAFNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3.6Rf/c1-34(2)18-8-7-17(23(37)14-18)13-26-31-27(29-21-11-9-19(35(3)4)15-24(21)38)33-28(32-26)30-22-12-10-20(36(5)6)16-25(22)39;;;;;;/h7-12,14-16,37-39H,1-6,13H2,(H2,29,30,31,32,33);;;;;;/q-6;;;;;;.
What are the key properties of 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium)?
2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium) has a molecular weight of 2126.59 g/mol, XLogP of 5.24, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[4-(dimethanidylamino)-2-hydroxyanilino]-1,3,5-triazin-2-yl]methyl]-5-(dimethanidylamino)phenol;hexakis(rutherfordium) is sourced from PubChem (CID 58059740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).