ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate

C48H48Br2N12O9Ru — CID 139158377

IUPACruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate
SMILESO.O.O.O=C(NCCNC(=O)c1cc(C(=O)NCCNC(=O)c2ccc(-c3ccccn3)nc2)cc(C(=O)NCCNC(=O)c2ccc(-c3ccccn3)nc2)c1)c1ccc(-c2ccccn2)nc1.[Br-].[Br-].[Ru+2]
InChIInChI=1S/C48H42N12O6.2BrH.3H2O.Ru/c61-43(31-10-13-40(58-28-31)37-7-1-4-16-49-37)52-19-22-55-46(64)34-25-35(47(65)56-23-20-53-44(62)32-11-14-41(59-29-32)38-8-2-5-17-50-38)27-36(26-34)48(66)57-24-21-54-45(63)33-12-15-42(60-30-33)39-9-3-6-18-51-39;;;;;;/h1-18,25-30H,19-24H2,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66);2*1H;3*1H2;/q;;;;;;+2/p-2
InChIKeyAFZFTDOECCBJDY-UHFFFAOYSA-L
MW1197.87 g/mol
LogP-4.93
Rot. Bonds18

About ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate

ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate (PubChem CID 139158377) has the molecular formula C48H48Br2N12O9Ru and a molecular weight of 1197.87 g/mol. Its IUPAC name is ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate.

Molecular Properties

Compound Nameruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate
PubChem CID139158377
Molecular FormulaC48H48Br2N12O9Ru
Molecular Weight1197.87 g/mol
Exact Mass1196.11
IUPAC Nameruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate
SMILESO.O.O.O=C(NCCNC(=O)c1cc(C(=O)NCCNC(=O)c2ccc(-c3ccccn3)nc2)cc(C(=O)NCCNC(=O)c2ccc(-c3ccccn3)nc2)c1)c1ccc(-c2ccccn2)nc1.[Br-].[Br-].[Ru+2]
InChIInChI=1S/C48H42N12O6.2BrH.3H2O.Ru/c61-43(31-10-13-40(58-28-31)37-7-1-4-16-49-37)52-19-22-55-46(64)34-25-35(47(65)56-23-20-53-44(62)32-11-14-41(59-29-32)38-8-2-5-17-50-38)27-36(26-34)48(66)57-24-21-54-45(63)33-12-15-42(60-30-33)39-9-3-6-18-51-39;;;;;;/h1-18,25-30H,19-24H2,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66);2*1H;3*1H2;/q;;;;;;+2/p-2
InChIKeyAFZFTDOECCBJDY-UHFFFAOYSA-L
XLogP-4.93
TPSA346.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.87
LogP ≤ 5-4.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate?
The IUPAC name of ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate (CID 139158377) is ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate.
What is the SMILES notation for ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate?
The canonical SMILES for ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate is O.O.O.O=C(NCCNC(=O)c1cc(C(=O)NCCNC(=O)c2ccc(-c3ccccn3)nc2)cc(C(=O)NCCNC(=O)c2ccc(-c3ccccn3)nc2)c1)c1ccc(-c2ccccn2)nc1.[Br-].[Br-].[Ru+2].
What is the InChIKey of ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate?
The InChIKey is AFZFTDOECCBJDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H42N12O6.2BrH.3H2O.Ru/c61-43(31-10-13-40(58-28-31)37-7-1-4-16-49-37)52-19-22-55-46(64)34-25-35(47(65)56-23-20-53-44(62)32-11-14-41(59-29-32)38-8-2-5-17-50-38)27-36(26-34)48(66)57-24-21-54-45(63)33-12-15-42(60-30-33)39-9-3-6-18-51-39;;;;;;/h1-18,25-30H,19-24H2,(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66);2*1H;3*1H2;/q;;;;;;+2/p-2.
What are the key properties of ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate?
ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate has a molecular weight of 1197.87 g/mol, XLogP of -4.93, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate is sourced from PubChem (CID 139158377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).