CID 139036879

C60H50Cl4N16O26Ru2 — CID 139036879

IUPAC—
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[N]=O.[N]=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+3].[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccccc1
InChIInChI=1S/2C15H11N3.2C12H9N3.C6H6.4ClHO4.2NO3.2NO.2H2O.2Ru/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;1-2-4-6-5-3-1;4*2-1(3,4)5;2*2-1(3)4;2*1-2;;;;/h2*1-11H;2*1-8H,(H,14,15);1-6H;4*(H,2,3,4,5);;;;;2*1H2;;/q;;;;;;;;;2*-1;;;;;2*+3/p-4
InChIKeyJWJFANOTIJUQBM-UHFFFAOYSA-J
MW1755.10 g/mol
LogP-8.70
Rot. Bonds6

About CID 139036879

CID 139036879 (PubChem CID 139036879) has the molecular formula C60H50Cl4N16O26Ru2 and a molecular weight of 1755.10 g/mol.

Molecular Properties

Compound NameCID 139036879
PubChem CID139036879
Molecular FormulaC60H50Cl4N16O26Ru2
Molecular Weight1755.10 g/mol
Exact Mass1753.99
IUPAC Name—
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[N]=O.[N]=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+3].[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccccc1
InChIInChI=1S/2C15H11N3.2C12H9N3.C6H6.4ClHO4.2NO3.2NO.2H2O.2Ru/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;1-2-4-6-5-3-1;4*2-1(3,4)5;2*2-1(3)4;2*1-2;;;;/h2*1-11H;2*1-8H,(H,14,15);1-6H;4*(H,2,3,4,5);;;;;2*1H2;;/q;;;;;;;;;2*-1;;;;;2*+3/p-4
InChIKeyJWJFANOTIJUQBM-UHFFFAOYSA-J
XLogP-8.70
TPSA803.58 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds6
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001755.10
LogP ≤ 5-8.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139036879?
The IUPAC name of CID 139036879 (CID 139036879) is not available.
What is the SMILES notation for CID 139036879?
The canonical SMILES for CID 139036879 is O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[N]=O.[N]=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+3].[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccccc1.
What is the InChIKey of CID 139036879?
The InChIKey is JWJFANOTIJUQBM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H11N3.2C12H9N3.C6H6.4ClHO4.2NO3.2NO.2H2O.2Ru/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;1-2-4-6-5-3-1;4*2-1(3,4)5;2*2-1(3)4;2*1-2;;;;/h2*1-11H;2*1-8H,(H,14,15);1-6H;4*(H,2,3,4,5);;;;;2*1H2;;/q;;;;;;;;;2*-1;;;;;2*+3/p-4.
What are the key properties of CID 139036879?
CID 139036879 has a molecular weight of 1755.10 g/mol, XLogP of -8.70, 6 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139036879 is sourced from PubChem (CID 139036879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).