benzyl-bromo-dodecyl-dimethyl-λ5-phosphane

C21H38BrP — CID 139702290

IUPACbenzyl-bromo-dodecyl-dimethyl-λ5-phosphane
SMILESCCCCCCCCCCCCP(C)(C)(Br)Cc1ccccc1
InChIInChI=1S/C21H38BrP/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3,22)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3
InChIKeyUXSRMJBFHALPSL-UHFFFAOYSA-N
MW401.41 g/mol
LogP8.23
Rot. Bonds13

About benzyl-bromo-dodecyl-dimethyl-λ5-phosphane

benzyl-bromo-dodecyl-dimethyl-λ5-phosphane (PubChem CID 139702290) has the molecular formula C21H38BrP and a molecular weight of 401.41 g/mol. Its IUPAC name is benzyl-bromo-dodecyl-dimethyl-λ5-phosphane.

Molecular Properties

Compound Namebenzyl-bromo-dodecyl-dimethyl-λ5-phosphane
PubChem CID139702290
Molecular FormulaC21H38BrP
Molecular Weight401.41 g/mol
Exact Mass400.19
IUPAC Namebenzyl-bromo-dodecyl-dimethyl-λ5-phosphane
SMILESCCCCCCCCCCCCP(C)(C)(Br)Cc1ccccc1
InChIInChI=1S/C21H38BrP/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3,22)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3
InChIKeyUXSRMJBFHALPSL-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 58.23
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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Frequently Asked Questions

What is the IUPAC name of benzyl-bromo-dodecyl-dimethyl-λ5-phosphane?
The IUPAC name of benzyl-bromo-dodecyl-dimethyl-λ5-phosphane (CID 139702290) is benzyl-bromo-dodecyl-dimethyl-λ5-phosphane.
What is the SMILES notation for benzyl-bromo-dodecyl-dimethyl-λ5-phosphane?
The canonical SMILES for benzyl-bromo-dodecyl-dimethyl-λ5-phosphane is CCCCCCCCCCCCP(C)(C)(Br)Cc1ccccc1.
What is the InChIKey of benzyl-bromo-dodecyl-dimethyl-λ5-phosphane?
The InChIKey is UXSRMJBFHALPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38BrP/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3,22)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3.
What are the key properties of benzyl-bromo-dodecyl-dimethyl-λ5-phosphane?
benzyl-bromo-dodecyl-dimethyl-λ5-phosphane has a molecular weight of 401.41 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-bromo-dodecyl-dimethyl-λ5-phosphane is sourced from PubChem (CID 139702290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).