3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate

C66H68Cl4N16O8Ru2 — CID 139168624

IUPAC3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate
SMILESO.O.O.O.O.O.O=C1NCc2ccc(nc2)-c2ccc(cn2)CNC(=O)NCc2ccc(nc2)-c2ccc(cn2)CN1.[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C26H24N8O2.4C10H8N2.4ClH.6H2O.2Ru/c35-25-31-13-17-1-5-21(27-9-17)22-6-2-18(10-28-22)15-33-26(36)34-16-20-4-8-24(30-12-20)23-7-3-19(11-29-23)14-32-25;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;;;;;/h1-12H,13-16H2,(H2,31,32,35)(H2,33,34,36);4*1-8H;4*1H;6*1H2;;/q;;;;;;;;;;;;;;;2*+2/p-4
InChIKeyXACTWJYENYUUMN-UHFFFAOYSA-J
MW1557.33 g/mol
LogP-5.45
Rot. Bonds4

About 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate

3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate (PubChem CID 139168624) has the molecular formula C66H68Cl4N16O8Ru2 and a molecular weight of 1557.33 g/mol. Its IUPAC name is 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate.

Molecular Properties

Compound Name3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate
PubChem CID139168624
Molecular FormulaC66H68Cl4N16O8Ru2
Molecular Weight1557.33 g/mol
Exact Mass1556.22
IUPAC Name3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate
SMILESO.O.O.O.O.O.O=C1NCc2ccc(nc2)-c2ccc(cn2)CNC(=O)NCc2ccc(nc2)-c2ccc(cn2)CN1.[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C26H24N8O2.4C10H8N2.4ClH.6H2O.2Ru/c35-25-31-13-17-1-5-21(27-9-17)22-6-2-18(10-28-22)15-33-26(36)34-16-20-4-8-24(30-12-20)23-7-3-19(11-29-23)14-32-25;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;;;;;/h1-12H,13-16H2,(H2,31,32,35)(H2,33,34,36);4*1-8H;4*1H;6*1H2;;/q;;;;;;;;;;;;;;;2*+2/p-4
InChIKeyXACTWJYENYUUMN-UHFFFAOYSA-J
XLogP-5.45
TPSA425.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001557.33
LogP ≤ 5-5.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate with MolForge

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Related Compounds

Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Ru(II)(bpy)2(Mebpy-cyclam-2H+)
CID 16683895
ron(2+), tris(4,4a(2)-dimethyl-2,2a(2)-bipyridine-I masculineN1,I masculineN1a(2))-, (OC-6-11)-, perchlorate (1:2)
CID 165360862
pentakis(N-[(2R)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2R)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
CID 53470516
pentakis(N-[(2S)-butan-2-yl]-1-[5-[2-[6-[5-[2-[6-[[(2S)-butan-2-yl]iminomethyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
CID 53470517
pentakis(N-hexyl-1-[5-[2-[6-[5-[2-[6-(hexyliminomethyl)-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]methanimine);pentakis(iron(2+))
CID 53488444
Tetrakis(2,2'-bipyridine)-1kappa^4^N,N';4kappa^4^N,N'-{mu~4~-N,N'-bis[3-(2-oxidoethylamino)propyl]oxamidato(4-)-1:2:3:4kappaO:kappa^3^N,N',O':kappa^3^O'', N'',N''':kappaO'''}tetracopper(II) tetrakis(perchlorate)
CID 139060981
Hexakis(1,3-bis[(6-pyridin-2-yl-3-pyridinyl)methyl]urea);nickel;sulfate
CID 139121128

Frequently Asked Questions

What is the IUPAC name of 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate?
The IUPAC name of 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate (CID 139168624) is 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate.
What is the SMILES notation for 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate?
The canonical SMILES for 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate is O.O.O.O.O.O.O=C1NCc2ccc(nc2)-c2ccc(cn2)CNC(=O)NCc2ccc(nc2)-c2ccc(cn2)CN1.[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate?
The InChIKey is XACTWJYENYUUMN-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H24N8O2.4C10H8N2.4ClH.6H2O.2Ru/c35-25-31-13-17-1-5-21(27-9-17)22-6-2-18(10-28-22)15-33-26(36)34-16-20-4-8-24(30-12-20)23-7-3-19(11-29-23)14-32-25;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;;;;;/h1-12H,13-16H2,(H2,31,32,35)(H2,33,34,36);4*1-8H;4*1H;6*1H2;;/q;;;;;;;;;;;;;;;2*+2/p-4.
What are the key properties of 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate?
3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate has a molecular weight of 1557.33 g/mol, XLogP of -5.45, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9,13,16,20,22,26-octazapentacyclo[22.2.2.22,5.211,14.215,18]tetratriaconta-1(26),2,4,11,13,15,17,24,27,29,31,33-dodecaene-8,21-dione;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));tetrachloride;hexahydrate is sourced from PubChem (CID 139168624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).