tetrakis(4-tert-butylphenyl)phosphanium bromide

C40H52BrP — CID 19005227

IUPACtetrakis(4-tert-butylphenyl)phosphanium bromide
SMILESCC(C)(C)c1ccc([P+](c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Br-]
InChIInChI=1S/C40H52P.BrH/c1-37(2,3)29-13-21-33(22-14-29)41(34-23-15-30(16-24-34)38(4,5)6,35-25-17-31(18-26-35)39(7,8)9)36-27-19-32(20-28-36)40(10,11)12;/h13-28H,1-12H3;1H/q+1;/p-1
InChIKeyUTNDZAWMHARPDQ-UHFFFAOYSA-M
MW643.73 g/mol
LogP6.50
Rot. Bonds4

About tetrakis(4-tert-butylphenyl)phosphanium bromide

tetrakis(4-tert-butylphenyl)phosphanium bromide (PubChem CID 19005227) has the molecular formula C40H52BrP and a molecular weight of 643.73 g/mol. Its IUPAC name is tetrakis(4-tert-butylphenyl)phosphanium bromide.

Molecular Properties

Compound Nametetrakis(4-tert-butylphenyl)phosphanium bromide
PubChem CID19005227
Molecular FormulaC40H52BrP
Molecular Weight643.73 g/mol
Exact Mass642.30
IUPAC Nametetrakis(4-tert-butylphenyl)phosphanium bromide
SMILESCC(C)(C)c1ccc([P+](c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Br-]
InChIInChI=1S/C40H52P.BrH/c1-37(2,3)29-13-21-33(22-14-29)41(34-23-15-30(16-24-34)38(4,5)6,35-25-17-31(18-26-35)39(7,8)9)36-27-19-32(20-28-36)40(10,11)12;/h13-28H,1-12H3;1H/q+1;/p-1
InChIKeyUTNDZAWMHARPDQ-UHFFFAOYSA-M
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.73
LogP ≤ 56.50
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 tetrakis(4-tert-butylphenyl)phosphanium bromide?
The IUPAC name of tetrakis(4-tert-butylphenyl)phosphanium bromide (CID 19005227) is tetrakis(4-tert-butylphenyl)phosphanium bromide.
What is the SMILES notation for tetrakis(4-tert-butylphenyl)phosphanium bromide?
The canonical SMILES for tetrakis(4-tert-butylphenyl)phosphanium bromide is CC(C)(C)c1ccc([P+](c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.[Br-].
What is the InChIKey of tetrakis(4-tert-butylphenyl)phosphanium bromide?
The InChIKey is UTNDZAWMHARPDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H52P.BrH/c1-37(2,3)29-13-21-33(22-14-29)41(34-23-15-30(16-24-34)38(4,5)6,35-25-17-31(18-26-35)39(7,8)9)36-27-19-32(20-28-36)40(10,11)12;/h13-28H,1-12H3;1H/q+1;/p-1.
What are the key properties of tetrakis(4-tert-butylphenyl)phosphanium bromide?
tetrakis(4-tert-butylphenyl)phosphanium bromide has a molecular weight of 643.73 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-tert-butylphenyl)phosphanium bromide is sourced from PubChem (CID 19005227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).