CID 139129651

C30H25Cl3N8O14Ru — CID 139129651

IUPAC—
SMILESCC#N.CC#N.O=C(c1ccccn1)c1ccccn1.[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.C11H8N2O.2C2H3N.3ClHO4.NO.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-3;3*2-1(3,4)5;1-2;/h1-11H;1-8H;2*1H3;3*(H,2,3,4,5);;/q;;;;;;;;+3/p-3
InChIKeyKDZGCBMMUJULRS-UHFFFAOYSA-K
MW929.00 g/mol
LogP-8.74
Rot. Bonds4

About CID 139129651

CID 139129651 (PubChem CID 139129651) has the molecular formula C30H25Cl3N8O14Ru and a molecular weight of 929.00 g/mol.

Molecular Properties

Compound NameCID 139129651
PubChem CID139129651
Molecular FormulaC30H25Cl3N8O14Ru
Molecular Weight929.00 g/mol
Exact Mass927.96
IUPAC Name—
SMILESCC#N.CC#N.O=C(c1ccccn1)c1ccccn1.[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.C11H8N2O.2C2H3N.3ClHO4.NO.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-3;3*2-1(3,4)5;1-2;/h1-11H;1-8H;2*1H3;3*(H,2,3,4,5);;/q;;;;;;;;+3/p-3
InChIKeyKDZGCBMMUJULRS-UHFFFAOYSA-K
XLogP-8.74
TPSA445.19 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.00
LogP ≤ 5-8.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of CID 139129651?
The IUPAC name of CID 139129651 (CID 139129651) is not available.
What is the SMILES notation for CID 139129651?
The canonical SMILES for CID 139129651 is CC#N.CC#N.O=C(c1ccccn1)c1ccccn1.[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 139129651?
The InChIKey is KDZGCBMMUJULRS-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H11N3.C11H8N2O.2C2H3N.3ClHO4.NO.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2-3;3*2-1(3,4)5;1-2;/h1-11H;1-8H;2*1H3;3*(H,2,3,4,5);;/q;;;;;;;;+3/p-3.
What are the key properties of CID 139129651?
CID 139129651 has a molecular weight of 929.00 g/mol, XLogP of -8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139129651 is sourced from PubChem (CID 139129651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).