bis[2,3-di(octan-3-yl)phenoxy]phosphane

C44H75O2P — CID 69049734

IUPACbis[2,3-di(octan-3-yl)phenoxy]phosphane
SMILESCCCCCC(CC)c1cccc(OPOc2cccc(C(CC)CCCCC)c2C(CC)CCCCC)c1C(CC)CCCCC
InChIInChI=1S/C44H75O2P/c1-9-17-21-27-35(13-5)39-31-25-33-41(43(39)37(15-7)29-23-19-11-3)45-47-46-42-34-26-32-40(36(14-6)28-22-18-10-2)44(42)38(16-8)30-24-20-12-4/h25-26,31-38,47H,9-24,27-30H2,1-8H3
InChIKeyCYGWMJKLQMRCAS-UHFFFAOYSA-N
MW667.06 g/mol
LogP15.95
Rot. Bonds28

About bis[2,3-di(octan-3-yl)phenoxy]phosphane

bis[2,3-di(octan-3-yl)phenoxy]phosphane (PubChem CID 69049734) has the molecular formula C44H75O2P and a molecular weight of 667.06 g/mol. Its IUPAC name is bis[2,3-di(octan-3-yl)phenoxy]phosphane.

Molecular Properties

Compound Namebis[2,3-di(octan-3-yl)phenoxy]phosphane
PubChem CID69049734
Molecular FormulaC44H75O2P
Molecular Weight667.06 g/mol
Exact Mass666.55
IUPAC Namebis[2,3-di(octan-3-yl)phenoxy]phosphane
SMILESCCCCCC(CC)c1cccc(OPOc2cccc(C(CC)CCCCC)c2C(CC)CCCCC)c1C(CC)CCCCC
InChIInChI=1S/C44H75O2P/c1-9-17-21-27-35(13-5)39-31-25-33-41(43(39)37(15-7)29-23-19-11-3)45-47-46-42-34-26-32-40(36(14-6)28-22-18-10-2)44(42)38(16-8)30-24-20-12-4/h25-26,31-38,47H,9-24,27-30H2,1-8H3
InChIKeyCYGWMJKLQMRCAS-UHFFFAOYSA-N
XLogP15.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis[2,3-di(octan-3-yl)phenoxy]phosphane with MolForge

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

Launch Full Analysis

Related Compounds

1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
2-tetradecan-3-ylphenol
CID 66866793
1-decan-3-yl-2-methylbenzene
CID 152506171
2-dodecan-3-ylphenol
CID 12820018
2-dodecyl-3-nonan-3-ylphenol
CID 174777287
1-hexadecan-6-ylnaphthalene
CID 14029925
1-decan-5-ylnaphthalene
CID 14029915
1-tetracosan-9-ylnaphthalene
CID 175897855
1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859
2-(2-nonan-3-ylphenyl)phenol
CID 66866452
octan-3-ylbenzene
CID 519547

Frequently Asked Questions

What is the IUPAC name of bis[2,3-di(octan-3-yl)phenoxy]phosphane?
The IUPAC name of bis[2,3-di(octan-3-yl)phenoxy]phosphane (CID 69049734) is bis[2,3-di(octan-3-yl)phenoxy]phosphane.
What is the SMILES notation for bis[2,3-di(octan-3-yl)phenoxy]phosphane?
The canonical SMILES for bis[2,3-di(octan-3-yl)phenoxy]phosphane is CCCCCC(CC)c1cccc(OPOc2cccc(C(CC)CCCCC)c2C(CC)CCCCC)c1C(CC)CCCCC.
What is the InChIKey of bis[2,3-di(octan-3-yl)phenoxy]phosphane?
The InChIKey is CYGWMJKLQMRCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75O2P/c1-9-17-21-27-35(13-5)39-31-25-33-41(43(39)37(15-7)29-23-19-11-3)45-47-46-42-34-26-32-40(36(14-6)28-22-18-10-2)44(42)38(16-8)30-24-20-12-4/h25-26,31-38,47H,9-24,27-30H2,1-8H3.
What are the key properties of bis[2,3-di(octan-3-yl)phenoxy]phosphane?
bis[2,3-di(octan-3-yl)phenoxy]phosphane has a molecular weight of 667.06 g/mol, XLogP of 15.95, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,3-di(octan-3-yl)phenoxy]phosphane is sourced from PubChem (CID 69049734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).