triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide

C35H26IP — CID 154730921

IUPACtriphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide
SMILESC(C#Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)#Cc1ccccc1.[I-]
InChIInChI=1S/C35H26P.HI/c1-5-15-30(16-6-1)17-13-14-18-31-25-27-32(28-26-31)29-36(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35;/h1-12,15-16,19-28H,29H2;1H/q+1;/p-1
InChIKeyUUOLSGIFWSDQDZ-UHFFFAOYSA-M
MW604.47 g/mol
LogP3.59
Rot. Bonds5

About triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide

triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide (PubChem CID 154730921) has the molecular formula C35H26IP and a molecular weight of 604.47 g/mol. Its IUPAC name is triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide.

Molecular Properties

Compound Nametriphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide
PubChem CID154730921
Molecular FormulaC35H26IP
Molecular Weight604.47 g/mol
Exact Mass604.08
IUPAC Nametriphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide
SMILESC(C#Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)#Cc1ccccc1.[I-]
InChIInChI=1S/C35H26P.HI/c1-5-15-30(16-6-1)17-13-14-18-31-25-27-32(28-26-31)29-36(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35;/h1-12,15-16,19-28H,29H2;1H/q+1;/p-1
InChIKeyUUOLSGIFWSDQDZ-UHFFFAOYSA-M
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.47
LogP ≤ 53.59
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-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide?
The IUPAC name of triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide (CID 154730921) is triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide.
What is the SMILES notation for triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide?
The canonical SMILES for triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide is C(C#Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)#Cc1ccccc1.[I-].
What is the InChIKey of triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide?
The InChIKey is UUOLSGIFWSDQDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26P.HI/c1-5-15-30(16-6-1)17-13-14-18-31-25-27-32(28-26-31)29-36(33-19-7-2-8-20-33,34-21-9-3-10-22-34)35-23-11-4-12-24-35;/h1-12,15-16,19-28H,29H2;1H/q+1;/p-1.
What are the key properties of triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide?
triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide has a molecular weight of 604.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[[4-(4-phenylbuta-1,3-diynyl)phenyl]methyl]phosphanium iodide is sourced from PubChem (CID 154730921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).