5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)

C47H45N10NiRu+ — CID 16683885

IUPAC5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)
SMILES[Ni+2].[Ru+2].c1cnc2c(c1)cc(CN1CCC[N-]CC[N-]CCC[N-]CC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C23H29N6.2C12H8N2.Ni.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;;/h1-2,5-6,10-11,17H,3-4,7-9,12-16,18H2;2*1-8H;;/q-3;;;2*+2
InChIKeyOKQXBLHDNSZBKE-UHFFFAOYSA-N
MW909.71 g/mol
LogP10.06
Rot. Bonds2

About 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)

5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+) (PubChem CID 16683885) has the molecular formula C47H45N10NiRu+ and a molecular weight of 909.71 g/mol. Its IUPAC name is 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+).

Molecular Properties

Compound Name5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)
PubChem CID16683885
Molecular FormulaC47H45N10NiRu+
Molecular Weight909.71 g/mol
Exact Mass909.22
IUPAC Name5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)
SMILES[Ni+2].[Ru+2].c1cnc2c(c1)cc(CN1CCC[N-]CC[N-]CCC[N-]CC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C23H29N6.2C12H8N2.Ni.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;;/h1-2,5-6,10-11,17H,3-4,7-9,12-16,18H2;2*1-8H;;/q-3;;;2*+2
InChIKeyOKQXBLHDNSZBKE-UHFFFAOYSA-N
XLogP10.06
TPSA122.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.71
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+) with MolForge

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Related Compounds

Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Cu(II)(phen-cyclam)
CID 467378
Ru(II)(phen)2(phen-cyclen-2H+)
CID 16683884
Ru(II)(phen)2(phen-cyclam-Cu(II)
CID 16683886
Ru(II)(phen)2(phen-cyclam-Fe(III))
CID 16683887
Ru(II)(phen)2(phen-cyclam-Co(III)-Cl2)
CID 16683888
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(phen)2(phen-cyclam-2H+)
CID 16683894
2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline;ruthenium(2+)
CID 5289316
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
(Mu-11,11'-Bidipyrido[3,2-A:2',3'-C]phenazine-1kappa~2~n~4~,N~5~:2kappa~2~n~4'~,N~5'~)[tetrakis(1,10-Phenanthroline-Kappa~2~n~1~,N~10~)]diruthenium
CID 73010381

Frequently Asked Questions

What is the IUPAC name of 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)?
The IUPAC name of 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+) (CID 16683885) is 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+).
What is the SMILES notation for 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)?
The canonical SMILES for 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+) is [Ni+2].[Ru+2].c1cnc2c(c1)cc(CN1CCC[N-]CC[N-]CCC[N-]CC1)c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)?
The InChIKey is OKQXBLHDNSZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6.2C12H8N2.Ni.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;;/h1-2,5-6,10-11,17H,3-4,7-9,12-16,18H2;2*1-8H;;/q-3;;;2*+2.
What are the key properties of 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+)?
5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+) has a molecular weight of 909.71 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aza-4,8,11-triazanidacyclotetradec-1-ylmethyl)-1,10-phenanthroline;nickel(2+);bis(1,10-phenanthroline);ruthenium(2+) is sourced from PubChem (CID 16683885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).