5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)

C47H50N10Ru+4 — CID 16683894

About 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)

5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+) (PubChem CID 16683894) has the molecular formula C47H50N10Ru+4 and a molecular weight of 856.06 g/mol. Its IUPAC name is 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+).

Molecular Properties

• Compound Name: 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)
• PubChem CID: 16683894
• Molecular Formula: C47H50N10Ru+4
• Molecular Weight: 856.06 g/mol
• Exact Mass: 856.32
• IUPAC Name: 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)
• SMILES: [Ru+2].c1cnc2c(c1)cc(CN1CCC[NH2+]CCNCCC[NH2+]CC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C23H32N6.2C12H8N2.Ru/c1-5-19-17-20(21-6-2-11-28-23(21)22(19)27-10-1)18-29-15-4-9-25-13-12-24-7-3-8-26-14-16-29;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-2,5-6,10-11,17,24-26H,3-4,7-9,12-16,18H2;2*1-8H;/q;;;+2/p+2
• InChIKey: JLSSADGKIMPMIZ-UHFFFAOYSA-P
• XLogP: 5.66
• TPSA: 125.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)?

The IUPAC name of 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+) (CID 16683894) is 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+).

What is the SMILES notation for 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)?

The canonical SMILES for 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+) is [Ru+2].c1cnc2c(c1)cc(CN1CCC[NH2+]CCNCCC[NH2+]CC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)?

The InChIKey is JLSSADGKIMPMIZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N6.2C12H8N2.Ru/c1-5-19-17-20(21-6-2-11-28-23(21)22(19)27-10-1)18-29-15-4-9-25-13-12-24-7-3-8-26-14-16-29;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-2,5-6,10-11,17,24-26H,3-4,7-9,12-16,18H2;2*1-8H;/q;;;+2/p+2.

What are the key properties of 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)?

5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+) has a molecular weight of 856.06 g/mol, XLogP of 5.66, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,8-diaza-4,11-diazoniacyclotetradec-1-ylmethyl)-1,10-phenanthroline;bis(1,10-phenanthroline);ruthenium(2+) is sourced from PubChem (CID 16683894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).