CID 59522649

C27H15BrF2N2Pt — CID 59522649

IUPAC—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt+2]
InChIInChI=1S/C16H8F2N.C11H7BrN.Pt/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-4,6-9H;1-3,5-8H;/q2*-1;+2
InChIKeyMITSDTSQBDLKAD-UHFFFAOYSA-N
MW680.41 g/mol
LogP7.46
Rot. Bonds1

About CID 59522649

CID 59522649 (PubChem CID 59522649) has the molecular formula C27H15BrF2N2Pt and a molecular weight of 680.41 g/mol.

Molecular Properties

Compound NameCID 59522649
PubChem CID59522649
Molecular FormulaC27H15BrF2N2Pt
Molecular Weight680.41 g/mol
Exact Mass679.00
IUPAC Name—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt+2]
InChIInChI=1S/C16H8F2N.C11H7BrN.Pt/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-4,6-9H;1-3,5-8H;/q2*-1;+2
InChIKeyMITSDTSQBDLKAD-UHFFFAOYSA-N
XLogP7.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.41
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 59522649?
The IUPAC name of CID 59522649 (CID 59522649) is not available.
What is the SMILES notation for CID 59522649?
The canonical SMILES for CID 59522649 is Brc1cc[c-]c(-c2ccccn2)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt+2].
What is the InChIKey of CID 59522649?
The InChIKey is MITSDTSQBDLKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N.C11H7BrN.Pt/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-4,6-9H;1-3,5-8H;/q2*-1;+2.
What are the key properties of CID 59522649?
CID 59522649 has a molecular weight of 680.41 g/mol, XLogP of 7.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522649 is sourced from PubChem (CID 59522649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).