bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane

C36H58FO2P — CID 54553105

IUPACbis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane
SMILESCCCC(C)(C)c1cccc(C(C)(C)CCC)c1OP(F)Oc1c(C(C)(C)CCC)cccc1C(C)(C)CCC
InChIInChI=1S/C36H58FO2P/c1-13-23-33(5,6)27-19-17-20-28(34(7,8)24-14-2)31(27)38-40(37)39-32-29(35(9,10)25-15-3)21-18-22-30(32)36(11,12)26-16-4/h17-22H,13-16,23-26H2,1-12H3
InChIKeyZLGSZFYDCZPTSQ-UHFFFAOYSA-N
MW572.83 g/mol
LogP12.65
Rot. Bonds16

About bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane

bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane (PubChem CID 54553105) has the molecular formula C36H58FO2P and a molecular weight of 572.83 g/mol. Its IUPAC name is bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane.

Molecular Properties

Compound Namebis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane
PubChem CID54553105
Molecular FormulaC36H58FO2P
Molecular Weight572.83 g/mol
Exact Mass572.42
IUPAC Namebis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane
SMILESCCCC(C)(C)c1cccc(C(C)(C)CCC)c1OP(F)Oc1c(C(C)(C)CCC)cccc1C(C)(C)CCC
InChIInChI=1S/C36H58FO2P/c1-13-23-33(5,6)27-19-17-20-28(34(7,8)24-14-2)31(27)38-40(37)39-32-29(35(9,10)25-15-3)21-18-22-30(32)36(11,12)26-16-4/h17-22H,13-16,23-26H2,1-12H3
InChIKeyZLGSZFYDCZPTSQ-UHFFFAOYSA-N
XLogP12.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane?
The IUPAC name of bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane (CID 54553105) is bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane.
What is the SMILES notation for bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane?
The canonical SMILES for bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane is CCCC(C)(C)c1cccc(C(C)(C)CCC)c1OP(F)Oc1c(C(C)(C)CCC)cccc1C(C)(C)CCC.
What is the InChIKey of bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane?
The InChIKey is ZLGSZFYDCZPTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58FO2P/c1-13-23-33(5,6)27-19-17-20-28(34(7,8)24-14-2)31(27)38-40(37)39-32-29(35(9,10)25-15-3)21-18-22-30(32)36(11,12)26-16-4/h17-22H,13-16,23-26H2,1-12H3.
What are the key properties of bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane?
bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane has a molecular weight of 572.83 g/mol, XLogP of 12.65, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,6-bis(2-methylpentan-2-yl)phenoxy]-fluorophosphane is sourced from PubChem (CID 54553105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).