1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane

C40H85P3 — CID 90108447

IUPAC1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane
SMILESCCCCCCP(CCCCCC)C(CCC)(P(CCCCCC)CCCCCC)P(CCCCCC)CCCCCC
InChIInChI=1S/C40H85P3/c1-8-15-21-27-34-41(35-28-22-16-9-2)40(33-14-7,42(36-29-23-17-10-3)37-30-24-18-11-4)43(38-31-25-19-12-5)39-32-26-20-13-6/h8-39H2,1-7H3
InChIKeyZJKAQRIYKYVVEY-UHFFFAOYSA-N
MW659.04 g/mol
LogP16.37
Rot. Bonds35

About 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane

1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane (PubChem CID 90108447) has the molecular formula C40H85P3 and a molecular weight of 659.04 g/mol. Its IUPAC name is 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane.

Molecular Properties

Compound Name1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane
PubChem CID90108447
Molecular FormulaC40H85P3
Molecular Weight659.04 g/mol
Exact Mass658.59
IUPAC Name1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane
SMILESCCCCCCP(CCCCCC)C(CCC)(P(CCCCCC)CCCCCC)P(CCCCCC)CCCCCC
InChIInChI=1S/C40H85P3/c1-8-15-21-27-34-41(35-28-22-16-9-2)40(33-14-7,42(36-29-23-17-10-3)37-30-24-18-11-4)43(38-31-25-19-12-5)39-32-26-20-13-6/h8-39H2,1-7H3
InChIKeyZJKAQRIYKYVVEY-UHFFFAOYSA-N
XLogP16.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.04
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-dipentylphosphanylpentan-3-yl(dipentyl)phosphane
CID 140640311
octacosane;sulfane
CID 157204687
4-dihexylphosphanylbutyl(dihexyl)phosphane
CID 90109945
hexyl-octyl-pentylphosphane
CID 90108526
icosane;phosphane;hydrobromide
CID 172836983
heptane;phosphane;trihydrochloride
CID 175501735
calcium;hydride;octane
CID 173403164
dodecane;phosphane;dihydrochloride
CID 173449681
dodecane;trioctylphosphane;dihydrobromide
CID 173344161
dibutyl(tetradecyl)phosphane
CID 118319275
2-diheptylphosphanylethyl(diheptyl)phosphane
CID 90110075
tris(trioctylphosphane);tungsten
CID 158972203

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane?
The IUPAC name of 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane (CID 90108447) is 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane.
What is the SMILES notation for 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane?
The canonical SMILES for 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane is CCCCCCP(CCCCCC)C(CCC)(P(CCCCCC)CCCCCC)P(CCCCCC)CCCCCC.
What is the InChIKey of 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane?
The InChIKey is ZJKAQRIYKYVVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H85P3/c1-8-15-21-27-34-41(35-28-22-16-9-2)40(33-14-7,42(36-29-23-17-10-3)37-30-24-18-11-4)43(38-31-25-19-12-5)39-32-26-20-13-6/h8-39H2,1-7H3.
What are the key properties of 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane?
1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane has a molecular weight of 659.04 g/mol, XLogP of 16.37, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(dihexylphosphanyl)butyl-dihexylphosphane is sourced from PubChem (CID 90108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).