(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane

C26H36BrP — CID 11431063

IUPAC(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=C(\Br)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H36BrP/c1-24(2,3)19-16-20(25(4,5)6)23(21(17-19)26(7,8)9)28-22(27)15-18-13-11-10-12-14-18/h10-14,16-17H,15H2,1-9H3
InChIKeyYOIFEXRFQWJOFS-UHFFFAOYSA-N
MW459.45 g/mol
LogP7.92
Rot. Bonds3

About (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane

(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane (PubChem CID 11431063) has the molecular formula C26H36BrP and a molecular weight of 459.45 g/mol. Its IUPAC name is (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane.

Molecular Properties

Compound Name(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
PubChem CID11431063
Molecular FormulaC26H36BrP
Molecular Weight459.45 g/mol
Exact Mass458.17
IUPAC Name(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/P=C(\Br)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C26H36BrP/c1-24(2,3)19-16-20(25(4,5)6)23(21(17-19)26(7,8)9)28-22(27)15-18-13-11-10-12-14-18/h10-14,16-17H,15H2,1-9H3
InChIKeyYOIFEXRFQWJOFS-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane?
The IUPAC name of (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane (CID 11431063) is (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane.
What is the SMILES notation for (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane?
The canonical SMILES for (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane is CC(C)(C)c1cc(C(C)(C)C)c(/P=C(\Br)Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane?
The InChIKey is YOIFEXRFQWJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrP/c1-24(2,3)19-16-20(25(4,5)6)23(21(17-19)26(7,8)9)28-22(27)15-18-13-11-10-12-14-18/h10-14,16-17H,15H2,1-9H3.
What are the key properties of (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane?
(1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane has a molecular weight of 459.45 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-phenylethylidene)-(2,4,6-tritert-butylphenyl)phosphane is sourced from PubChem (CID 11431063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).