bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane

C39H87P3 — CID 158660791

IUPACbis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane
SMILESCCCCCC(C)PC(CC)CCCCC.CCCCCC(C)PC(CC)CCCCC.CCCCCC(CC)PC
InChIInChI=1S/2C15H33P.C9H21P/c2*1-5-8-10-12-14(4)16-15(7-3)13-11-9-6-2;1-4-6-7-8-9(5-2)10-3/h2*14-16H,5-13H2,1-4H3;9-10H,4-8H2,1-3H3
InChIKeyICSRCFCBUOQIMQ-UHFFFAOYSA-N
MW649.05 g/mol
LogP15.64
Rot. Bonds28

About bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane

bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane (PubChem CID 158660791) has the molecular formula C39H87P3 and a molecular weight of 649.05 g/mol. Its IUPAC name is bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane.

Molecular Properties

Compound Namebis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane
PubChem CID158660791
Molecular FormulaC39H87P3
Molecular Weight649.05 g/mol
Exact Mass648.60
IUPAC Namebis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane
SMILESCCCCCC(C)PC(CC)CCCCC.CCCCCC(C)PC(CC)CCCCC.CCCCCC(CC)PC
InChIInChI=1S/2C15H33P.C9H21P/c2*1-5-8-10-12-14(4)16-15(7-3)13-11-9-6-2;1-4-6-7-8-9(5-2)10-3/h2*14-16H,5-13H2,1-4H3;9-10H,4-8H2,1-3H3
InChIKeyICSRCFCBUOQIMQ-UHFFFAOYSA-N
XLogP15.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.05
LogP ≤ 515.64
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

di(tricosan-2-yl)phosphane;hydroiodide
CID 129071952
hexan-2-yl(methyl)phosphane
CID 90771423
henicosan-2-yl(iodo)phosphane
CID 19885667
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
2-methylbutane;2-methyltridecane
CID 54106775
3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
11-methylhentriacontane
CID 520767
(9R)-9-methylhenicosane
CID 170848396
6-methyltetradecane
CID 529900

Frequently Asked Questions

What is the IUPAC name of bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane?
The IUPAC name of bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane (CID 158660791) is bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane.
What is the SMILES notation for bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane?
The canonical SMILES for bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane is CCCCCC(C)PC(CC)CCCCC.CCCCCC(C)PC(CC)CCCCC.CCCCCC(CC)PC.
What is the InChIKey of bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane?
The InChIKey is ICSRCFCBUOQIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H33P.C9H21P/c2*1-5-8-10-12-14(4)16-15(7-3)13-11-9-6-2;1-4-6-7-8-9(5-2)10-3/h2*14-16H,5-13H2,1-4H3;9-10H,4-8H2,1-3H3.
What are the key properties of bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane?
bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane has a molecular weight of 649.05 g/mol, XLogP of 15.64, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(heptan-2-yl(octan-3-yl)phosphane);methyl(octan-3-yl)phosphane is sourced from PubChem (CID 158660791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).