CID 59522685

C27H14Br2F2N2Pt — CID 59522685

IUPAC—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.FC1(F)c2c([c-]ccc2Br)-c2nccc3cccc1c23.[Pt+2]
InChIInChI=1S/C16H7BrF2N.C11H7BrN.Pt/c17-12-6-2-4-10-14(12)16(18,19)11-5-1-3-9-7-8-20-15(10)13(9)11;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-3,5-8H;1-3,5-8H;/q2*-1;+2
InChIKeyJPBSURUNZBEUPT-UHFFFAOYSA-N
MW759.31 g/mol
LogP8.23
Rot. Bonds1

About CID 59522685

CID 59522685 (PubChem CID 59522685) has the molecular formula C27H14Br2F2N2Pt and a molecular weight of 759.31 g/mol.

Molecular Properties

Compound NameCID 59522685
PubChem CID59522685
Molecular FormulaC27H14Br2F2N2Pt
Molecular Weight759.31 g/mol
Exact Mass756.91
IUPAC Name—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.FC1(F)c2c([c-]ccc2Br)-c2nccc3cccc1c23.[Pt+2]
InChIInChI=1S/C16H7BrF2N.C11H7BrN.Pt/c17-12-6-2-4-10-14(12)16(18,19)11-5-1-3-9-7-8-20-15(10)13(9)11;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-3,5-8H;1-3,5-8H;/q2*-1;+2
InChIKeyJPBSURUNZBEUPT-UHFFFAOYSA-N
XLogP8.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.31
LogP ≤ 58.23
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 59522685?
The IUPAC name of CID 59522685 (CID 59522685) is not available.
What is the SMILES notation for CID 59522685?
The canonical SMILES for CID 59522685 is Brc1cc[c-]c(-c2ccccn2)c1.FC1(F)c2c([c-]ccc2Br)-c2nccc3cccc1c23.[Pt+2].
What is the InChIKey of CID 59522685?
The InChIKey is JPBSURUNZBEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrF2N.C11H7BrN.Pt/c17-12-6-2-4-10-14(12)16(18,19)11-5-1-3-9-7-8-20-15(10)13(9)11;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h1-3,5-8H;1-3,5-8H;/q2*-1;+2.
What are the key properties of CID 59522685?
CID 59522685 has a molecular weight of 759.31 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522685 is sourced from PubChem (CID 59522685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).