CID 139141364

C23H17F18N8OP3Ru — CID 139141364

IUPAC—
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[N]=O.[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1cnc(-c2ncccn2)nc1
InChIInChI=1S/C15H11N3.C8H6N4.3F6P.NO.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-9-7(10-4-1)8-11-5-2-6-12-8;3*1-7(2,3,4,5)6;1-2;/h1-11H;1-6H;;;;;/q;;3*-1;;+3
InChIKeyFROKOMFSPXLHQZ-UHFFFAOYSA-N
MW957.40 g/mol
LogP13.84
Rot. Bonds3

About CID 139141364

CID 139141364 (PubChem CID 139141364) has the molecular formula C23H17F18N8OP3Ru and a molecular weight of 957.40 g/mol.

Molecular Properties

Compound NameCID 139141364
PubChem CID139141364
Molecular FormulaC23H17F18N8OP3Ru
Molecular Weight957.40 g/mol
Exact Mass957.95
IUPAC Name—
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[N]=O.[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1cnc(-c2ncccn2)nc1
InChIInChI=1S/C15H11N3.C8H6N4.3F6P.NO.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-9-7(10-4-1)8-11-5-2-6-12-8;3*1-7(2,3,4,5)6;1-2;/h1-11H;1-6H;;;;;/q;;3*-1;;+3
InChIKeyFROKOMFSPXLHQZ-UHFFFAOYSA-N
XLogP13.84
TPSA129.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.40
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139141364?
The IUPAC name of CID 139141364 (CID 139141364) is not available.
What is the SMILES notation for CID 139141364?
The canonical SMILES for CID 139141364 is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[N]=O.[Ru+3].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1cnc(-c2ncccn2)nc1.
What is the InChIKey of CID 139141364?
The InChIKey is FROKOMFSPXLHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3.C8H6N4.3F6P.NO.Ru/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-9-7(10-4-1)8-11-5-2-6-12-8;3*1-7(2,3,4,5)6;1-2;/h1-11H;1-6H;;;;;/q;;3*-1;;+3.
What are the key properties of CID 139141364?
CID 139141364 has a molecular weight of 957.40 g/mol, XLogP of 13.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139141364 is sourced from PubChem (CID 139141364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).