bis(1-ethynyl-4-methylbenzene);platinum(2+)

C18H14Pt — CID 13126549

IUPACbis(1-ethynyl-4-methylbenzene);platinum(2+)
SMILES[C-]#Cc1ccc(C)cc1.[C-]#Cc1ccc(C)cc1.[Pt+2]
InChIInChI=1S/2C9H7.Pt/c2*1-3-9-6-4-8(2)5-7-9;/h2*4-7H,2H3;/q2*-1;+2
InChIKeyRDZZRBQLOABFRT-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.86
Rot. Bonds

About bis(1-ethynyl-4-methylbenzene);platinum(2+)

bis(1-ethynyl-4-methylbenzene);platinum(2+) (PubChem CID 13126549) has the molecular formula C18H14Pt and a molecular weight of 425.39 g/mol. Its IUPAC name is bis(1-ethynyl-4-methylbenzene);platinum(2+).

Molecular Properties

Compound Namebis(1-ethynyl-4-methylbenzene);platinum(2+)
PubChem CID13126549
Molecular FormulaC18H14Pt
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Namebis(1-ethynyl-4-methylbenzene);platinum(2+)
SMILES[C-]#Cc1ccc(C)cc1.[C-]#Cc1ccc(C)cc1.[Pt+2]
InChIInChI=1S/2C9H7.Pt/c2*1-3-9-6-4-8(2)5-7-9;/h2*4-7H,2H3;/q2*-1;+2
InChIKeyRDZZRBQLOABFRT-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(1-ethynyl-4-methylbenzene);platinum(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-ethynyl-4-methylbenzene);platinum(2+)?
The IUPAC name of bis(1-ethynyl-4-methylbenzene);platinum(2+) (CID 13126549) is bis(1-ethynyl-4-methylbenzene);platinum(2+).
What is the SMILES notation for bis(1-ethynyl-4-methylbenzene);platinum(2+)?
The canonical SMILES for bis(1-ethynyl-4-methylbenzene);platinum(2+) is [C-]#Cc1ccc(C)cc1.[C-]#Cc1ccc(C)cc1.[Pt+2].
What is the InChIKey of bis(1-ethynyl-4-methylbenzene);platinum(2+)?
The InChIKey is RDZZRBQLOABFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7.Pt/c2*1-3-9-6-4-8(2)5-7-9;/h2*4-7H,2H3;/q2*-1;+2.
What are the key properties of bis(1-ethynyl-4-methylbenzene);platinum(2+)?
bis(1-ethynyl-4-methylbenzene);platinum(2+) has a molecular weight of 425.39 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethynyl-4-methylbenzene);platinum(2+) is sourced from PubChem (CID 13126549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).