tetraphenylphosphanium isocyanate

C25H20NOP — CID 23311576

IUPACtetraphenylphosphanium isocyanate
SMILES[N-]=C=O.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.CNO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1-3/h1-20H;/q+1;-1
InChIKeyATHQJDJFPSTDLL-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.20
Rot. Bonds4

About tetraphenylphosphanium isocyanate

tetraphenylphosphanium isocyanate (PubChem CID 23311576) has the molecular formula C25H20NOP and a molecular weight of 381.42 g/mol. Its IUPAC name is tetraphenylphosphanium isocyanate.

Molecular Properties

Compound Nametetraphenylphosphanium isocyanate
PubChem CID23311576
Molecular FormulaC25H20NOP
Molecular Weight381.42 g/mol
Exact Mass381.13
IUPAC Nametetraphenylphosphanium isocyanate
SMILES[N-]=C=O.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.CNO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1-3/h1-20H;/q+1;-1
InChIKeyATHQJDJFPSTDLL-UHFFFAOYSA-N
XLogP4.20
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraphenylphosphanium isocyanate?
The IUPAC name of tetraphenylphosphanium isocyanate (CID 23311576) is tetraphenylphosphanium isocyanate.
What is the SMILES notation for tetraphenylphosphanium isocyanate?
The canonical SMILES for tetraphenylphosphanium isocyanate is [N-]=C=O.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tetraphenylphosphanium isocyanate?
The InChIKey is ATHQJDJFPSTDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20P.CNO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2-1-3/h1-20H;/q+1;-1.
What are the key properties of tetraphenylphosphanium isocyanate?
tetraphenylphosphanium isocyanate has a molecular weight of 381.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetraphenylphosphanium isocyanate is sourced from PubChem (CID 23311576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).