CID 58510484

C32H23F3N8Ru — CID 58510484

IUPAC—
SMILESCc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH]=Cc1ccnc(-c2cc(C=[CH])ccn2)c1.[Ru+2]
InChIInChI=1S/C14H10N2.C9H5F3N3.C9H8N3.Ru/c1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-10H;1-5H;2-6H,1H3;/q;2*-1;+2
InChIKeyXMRUEBTVUUTPDJ-UHFFFAOYSA-N
MW677.66 g/mol
LogP6.56
Rot. Bonds5

About CID 58510484

CID 58510484 (PubChem CID 58510484) has the molecular formula C32H23F3N8Ru and a molecular weight of 677.66 g/mol.

Molecular Properties

Compound NameCID 58510484
PubChem CID58510484
Molecular FormulaC32H23F3N8Ru
Molecular Weight677.66 g/mol
Exact Mass678.10
IUPAC Name—
SMILESCc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH]=Cc1ccnc(-c2cc(C=[CH])ccn2)c1.[Ru+2]
InChIInChI=1S/C14H10N2.C9H5F3N3.C9H8N3.Ru/c1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-10H;1-5H;2-6H,1H3;/q;2*-1;+2
InChIKeyXMRUEBTVUUTPDJ-UHFFFAOYSA-N
XLogP6.56
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58510484?
The IUPAC name of CID 58510484 (CID 58510484) is not available.
What is the SMILES notation for CID 58510484?
The canonical SMILES for CID 58510484 is Cc1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH]=Cc1ccnc(-c2cc(C=[CH])ccn2)c1.[Ru+2].
What is the InChIKey of CID 58510484?
The InChIKey is XMRUEBTVUUTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2.C9H5F3N3.C9H8N3.Ru/c1-3-11-5-7-15-13(9-11)14-10-12(4-2)6-8-16-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h1-10H;1-5H;2-6H,1H3;/q;2*-1;+2.
What are the key properties of CID 58510484?
CID 58510484 has a molecular weight of 677.66 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58510484 is sourced from PubChem (CID 58510484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).