CID 139036882

C28H26Cl3N7O15Ru — CID 139036882

IUPAC—
SMILESCn1c(-c2ccccn2)nc2ccccc21.O.O.[N]=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C13H11N3.3ClHO4.NO.2H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-16-12-8-3-2-6-10(12)15-13(16)11-7-4-5-9-14-11;3*2-1(3,4)5;1-2;;;/h1-11H;2-9H,1H3;3*(H,2,3,4,5);;2*1H2;/q;;;;;;;;+3/p-3
InChIKeyBRHJFZWESYULHN-UHFFFAOYSA-K
MW907.98 g/mol
LogP-10.53
Rot. Bonds3

About CID 139036882

CID 139036882 (PubChem CID 139036882) has the molecular formula C28H26Cl3N7O15Ru and a molecular weight of 907.98 g/mol.

Molecular Properties

Compound NameCID 139036882
PubChem CID139036882
Molecular FormulaC28H26Cl3N7O15Ru
Molecular Weight907.98 g/mol
Exact Mass906.96
IUPAC Name—
SMILESCn1c(-c2ccccn2)nc2ccccc21.O.O.[N]=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/C15H11N3.C13H11N3.3ClHO4.NO.2H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-16-12-8-3-2-6-10(12)15-13(16)11-7-4-5-9-14-11;3*2-1(3,4)5;1-2;;;/h1-11H;2-9H,1H3;3*(H,2,3,4,5);;2*1H2;/q;;;;;;;;+3/p-3
InChIKeyBRHJFZWESYULHN-UHFFFAOYSA-K
XLogP-10.53
TPSA448.47 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.98
LogP ≤ 5-10.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of CID 139036882?
The IUPAC name of CID 139036882 (CID 139036882) is not available.
What is the SMILES notation for CID 139036882?
The canonical SMILES for CID 139036882 is Cn1c(-c2ccccn2)nc2ccccc21.O.O.[N]=O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of CID 139036882?
The InChIKey is BRHJFZWESYULHN-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H11N3.C13H11N3.3ClHO4.NO.2H2O.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-16-12-8-3-2-6-10(12)15-13(16)11-7-4-5-9-14-11;3*2-1(3,4)5;1-2;;;/h1-11H;2-9H,1H3;3*(H,2,3,4,5);;2*1H2;/q;;;;;;;;+3/p-3.
What are the key properties of CID 139036882?
CID 139036882 has a molecular weight of 907.98 g/mol, XLogP of -10.53, 3 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139036882 is sourced from PubChem (CID 139036882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).