CID 59645695

C20H17F3N8Pt — CID 59645695

IUPAC—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(Cc3cccc(-c4nc(C(F)(F)F)n[n-]4)n3)n2)n1.[Pt+2]
InChIInChI=1S/C20H17F3N8.Pt/c1-19(2,3)17-24-11-31(30-17)15-9-5-7-13(26-15)10-12-6-4-8-14(25-12)16-27-18(29-28-16)20(21,22)23;/h4-9H,10H2,1-3H3;/q-2;+2
InChIKeyHTBBSRLRFSPCSV-UHFFFAOYSA-N
MW621.48 g/mol
LogP3.18
Rot. Bonds4

About CID 59645695

CID 59645695 (PubChem CID 59645695) has the molecular formula C20H17F3N8Pt and a molecular weight of 621.48 g/mol.

Molecular Properties

Compound NameCID 59645695
PubChem CID59645695
Molecular FormulaC20H17F3N8Pt
Molecular Weight621.48 g/mol
Exact Mass621.12
IUPAC Name—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(Cc3cccc(-c4nc(C(F)(F)F)n[n-]4)n3)n2)n1.[Pt+2]
InChIInChI=1S/C20H17F3N8.Pt/c1-19(2,3)17-24-11-31(30-17)15-9-5-7-13(26-15)10-12-6-4-8-14(25-12)16-27-18(29-28-16)20(21,22)23;/h4-9H,10H2,1-3H3;/q-2;+2
InChIKeyHTBBSRLRFSPCSV-UHFFFAOYSA-N
XLogP3.18
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59645695?
The IUPAC name of CID 59645695 (CID 59645695) is not available.
What is the SMILES notation for CID 59645695?
The canonical SMILES for CID 59645695 is CC(C)(C)c1n[c-]n(-c2cccc(Cc3cccc(-c4nc(C(F)(F)F)n[n-]4)n3)n2)n1.[Pt+2].
What is the InChIKey of CID 59645695?
The InChIKey is HTBBSRLRFSPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8.Pt/c1-19(2,3)17-24-11-31(30-17)15-9-5-7-13(26-15)10-12-6-4-8-14(25-12)16-27-18(29-28-16)20(21,22)23;/h4-9H,10H2,1-3H3;/q-2;+2.
What are the key properties of CID 59645695?
CID 59645695 has a molecular weight of 621.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59645695 is sourced from PubChem (CID 59645695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).