[4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane

C28H25BrNOPS — CID 102485647

IUPAC[4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane
SMILESBrc1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(C2OCCCS2)c1
InChIInChI=1S/C28H25BrNOPS/c29-22-17-18-27(26(21-22)28-31-19-10-20-33-28)30-32(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-18,21,28H,10,19-20H2
InChIKeyZAKDDAYNJSOHMH-UHFFFAOYSA-N
MW534.46 g/mol
LogP7.41
Rot. Bonds5

About [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane

[4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane (PubChem CID 102485647) has the molecular formula C28H25BrNOPS and a molecular weight of 534.46 g/mol. Its IUPAC name is [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name[4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane
PubChem CID102485647
Molecular FormulaC28H25BrNOPS
Molecular Weight534.46 g/mol
Exact Mass533.06
IUPAC Name[4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane
SMILESBrc1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(C2OCCCS2)c1
InChIInChI=1S/C28H25BrNOPS/c29-22-17-18-27(26(21-22)28-31-19-10-20-33-28)30-32(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-18,21,28H,10,19-20H2
InChIKeyZAKDDAYNJSOHMH-UHFFFAOYSA-N
XLogP7.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 57.41
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 [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane?
The IUPAC name of [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane (CID 102485647) is [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane.
What is the SMILES notation for [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane?
The canonical SMILES for [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane is Brc1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(C2OCCCS2)c1.
What is the InChIKey of [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane?
The InChIKey is ZAKDDAYNJSOHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrNOPS/c29-22-17-18-27(26(21-22)28-31-19-10-20-33-28)30-32(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-18,21,28H,10,19-20H2.
What are the key properties of [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane?
[4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane has a molecular weight of 534.46 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(1,3-oxathian-2-yl)phenyl]imino-triphenyl-λ5-phosphane is sourced from PubChem (CID 102485647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).