1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium

C18H20Br2O3P+ — CID 70592231

IUPAC1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium
SMILESCCCCCC(O[P+](=O)O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19Br2O3P/c1-2-3-4-13-18(23-24(21)22,14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12H,2-4,13H2,1H3/p+1
InChIKeyQBCLEMRYVVCDIR-UHFFFAOYSA-O
MW475.14 g/mol
LogP6.70
Rot. Bonds8

About 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium

1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium (PubChem CID 70592231) has the molecular formula C18H20Br2O3P+ and a molecular weight of 475.14 g/mol. Its IUPAC name is 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium
PubChem CID70592231
Molecular FormulaC18H20Br2O3P+
Molecular Weight475.14 g/mol
Exact Mass472.95
IUPAC Name1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium
SMILESCCCCCC(O[P+](=O)O)(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19Br2O3P/c1-2-3-4-13-18(23-24(21)22,14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12H,2-4,13H2,1H3/p+1
InChIKeyQBCLEMRYVVCDIR-UHFFFAOYSA-O
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.14
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium?
The IUPAC name of 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium (CID 70592231) is 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium?
The canonical SMILES for 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium is CCCCCC(O[P+](=O)O)(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium?
The InChIKey is QBCLEMRYVVCDIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19Br2O3P/c1-2-3-4-13-18(23-24(21)22,14-5-9-16(19)10-6-14)15-7-11-17(20)12-8-15/h5-12H,2-4,13H2,1H3/p+1.
What are the key properties of 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium?
1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium has a molecular weight of 475.14 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-bromophenyl)hexoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 70592231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).