3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane

C21H28BrP — CID 15006251

IUPAC3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane
SMILESCc1cc(C)c(P(CCCBr)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H28BrP/c1-14-10-16(3)20(17(4)11-14)23(9-7-8-22)21-18(5)12-15(2)13-19(21)6/h10-13H,7-9H2,1-6H3
InChIKeyZRMFXLOOAZNZHJ-UHFFFAOYSA-N
MW391.33 g/mol
LogP5.75
Rot. Bonds5

About 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane

3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane (PubChem CID 15006251) has the molecular formula C21H28BrP and a molecular weight of 391.33 g/mol. Its IUPAC name is 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane.

Molecular Properties

Compound Name3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane
PubChem CID15006251
Molecular FormulaC21H28BrP
Molecular Weight391.33 g/mol
Exact Mass390.11
IUPAC Name3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane
SMILESCc1cc(C)c(P(CCCBr)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C21H28BrP/c1-14-10-16(3)20(17(4)11-14)23(9-7-8-22)21-18(5)12-15(2)13-19(21)6/h10-13H,7-9H2,1-6H3
InChIKeyZRMFXLOOAZNZHJ-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane?
The IUPAC name of 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane (CID 15006251) is 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane.
What is the SMILES notation for 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane?
The canonical SMILES for 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane is Cc1cc(C)c(P(CCCBr)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane?
The InChIKey is ZRMFXLOOAZNZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrP/c1-14-10-16(3)20(17(4)11-14)23(9-7-8-22)21-18(5)12-15(2)13-19(21)6/h10-13H,7-9H2,1-6H3.
What are the key properties of 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane?
3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane has a molecular weight of 391.33 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-bis(2,4,6-trimethylphenyl)phosphane is sourced from PubChem (CID 15006251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).