[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold

C34H23AuP — CID 161314220

IUPAC[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold
SMILESC(#Cc1c2ccccc2cc2ccccc12)c1ccccc1P(c1ccccc1)c1ccccc1.[Au]
InChIInChI=1S/C34H23P.Au/c1-3-16-29(17-4-1)35(30-18-5-2-6-19-30)34-22-12-9-13-26(34)23-24-33-31-20-10-7-14-27(31)25-28-15-8-11-21-32(28)33;/h1-22,25H;
InChIKeyVJHARSGMZLLEGZ-UHFFFAOYSA-N
MW659.50 g/mol
LogP7.15
Rot. Bonds3

About [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold

[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold (PubChem CID 161314220) has the molecular formula C34H23AuP and a molecular weight of 659.50 g/mol. Its IUPAC name is [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold.

Molecular Properties

Compound Name[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold
PubChem CID161314220
Molecular FormulaC34H23AuP
Molecular Weight659.50 g/mol
Exact Mass659.12
IUPAC Name[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold
SMILESC(#Cc1c2ccccc2cc2ccccc12)c1ccccc1P(c1ccccc1)c1ccccc1.[Au]
InChIInChI=1S/C34H23P.Au/c1-3-16-29(17-4-1)35(30-18-5-2-6-19-30)34-22-12-9-13-26(34)23-24-33-31-20-10-7-14-27(31)25-28-15-8-11-21-32(28)33;/h1-22,25H;
InChIKeyVJHARSGMZLLEGZ-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.50
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold?
The IUPAC name of [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold (CID 161314220) is [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold.
What is the SMILES notation for [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold?
The canonical SMILES for [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold is C(#Cc1c2ccccc2cc2ccccc12)c1ccccc1P(c1ccccc1)c1ccccc1.[Au].
What is the InChIKey of [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold?
The InChIKey is VJHARSGMZLLEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23P.Au/c1-3-16-29(17-4-1)35(30-18-5-2-6-19-30)34-22-12-9-13-26(34)23-24-33-31-20-10-7-14-27(31)25-28-15-8-11-21-32(28)33;/h1-22,25H;.
What are the key properties of [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold?
[2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold has a molecular weight of 659.50 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-anthracen-9-ylethynyl)phenyl]-diphenylphosphane;gold is sourced from PubChem (CID 161314220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).