(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide

C27H20BrN2OP — CID 19994785

IUPAC(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide
SMILESN#Cc1nc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2o1.[Br-]
InChIInChI=1S/C27H20N2OP.BrH/c28-19-27-29-25-17-16-21(18-26(25)30-27)20-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,20H2;1H/q+1;/p-1
InChIKeySLLKGYDHCUVGNF-UHFFFAOYSA-M
MW499.35 g/mol
LogP2.20
Rot. Bonds5

About (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide

(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide (PubChem CID 19994785) has the molecular formula C27H20BrN2OP and a molecular weight of 499.35 g/mol. Its IUPAC name is (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide
PubChem CID19994785
Molecular FormulaC27H20BrN2OP
Molecular Weight499.35 g/mol
Exact Mass498.05
IUPAC Name(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide
SMILESN#Cc1nc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2o1.[Br-]
InChIInChI=1S/C27H20N2OP.BrH/c28-19-27-29-25-17-16-21(18-26(25)30-27)20-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,20H2;1H/q+1;/p-1
InChIKeySLLKGYDHCUVGNF-UHFFFAOYSA-M
XLogP2.20
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide (CID 19994785) is (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide is N#Cc1nc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2o1.[Br-].
What is the InChIKey of (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide?
The InChIKey is SLLKGYDHCUVGNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20N2OP.BrH/c28-19-27-29-25-17-16-21(18-26(25)30-27)20-31(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24;/h1-18H,20H2;1H/q+1;/p-1.
What are the key properties of (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide?
(2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide has a molecular weight of 499.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1,3-benzoxazol-6-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 19994785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).