triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide

C40H34I2P2 — CID 71332519

IUPACtriphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide
SMILESC(#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIInChI=1S/C40H34P2.2HI/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,33-34H2;2*1H/q+2;;/p-2
InChIKeyDMMBKASQYXFDBR-UHFFFAOYSA-L
MW830.47 g/mol
LogP0.99
Rot. Bonds8

About triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide

triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide (PubChem CID 71332519) has the molecular formula C40H34I2P2 and a molecular weight of 830.47 g/mol. Its IUPAC name is triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide.

Molecular Properties

Compound Nametriphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide
PubChem CID71332519
Molecular FormulaC40H34I2P2
Molecular Weight830.47 g/mol
Exact Mass830.02
IUPAC Nametriphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide
SMILESC(#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIInChI=1S/C40H34P2.2HI/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,33-34H2;2*1H/q+2;;/p-2
InChIKeyDMMBKASQYXFDBR-UHFFFAOYSA-L
XLogP0.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.47
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide?
The IUPAC name of triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide (CID 71332519) is triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide.
What is the SMILES notation for triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide?
The canonical SMILES for triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide is C(#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].[I-].
What is the InChIKey of triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide?
The InChIKey is DMMBKASQYXFDBR-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H34P2.2HI/c1-7-21-35(22-8-1)41(36-23-9-2-10-24-36,37-25-11-3-12-26-37)33-19-20-34-42(38-27-13-4-14-28-38,39-29-15-5-16-30-39)40-31-17-6-18-32-40;;/h1-18,21-32H,33-34H2;2*1H/q+2;;/p-2.
What are the key properties of triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide?
triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide has a molecular weight of 830.47 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl(4-triphenylphosphaniumylbut-2-ynyl)phosphanium diiodide is sourced from PubChem (CID 71332519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).