tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide

C34H32BrOP — CID 57341476

IUPACtris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide
SMILESCc1cccc([P+](Cc2ccc(Oc3ccccc3)cc2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Br-]
InChIInChI=1S/C34H32OP.BrH/c1-26-10-7-15-32(22-26)36(33-16-8-11-27(2)23-33,34-17-9-12-28(3)24-34)25-29-18-20-31(21-19-29)35-30-13-5-4-6-14-30;/h4-24H,25H2,1-3H3;1H/q+1;/p-1
InChIKeyLFLZPOAERMOLFI-UHFFFAOYSA-M
MW567.51 g/mol
LogP4.90
Rot. Bonds7

About tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide

tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide (PubChem CID 57341476) has the molecular formula C34H32BrOP and a molecular weight of 567.51 g/mol. Its IUPAC name is tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide.

Molecular Properties

Compound Nametris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide
PubChem CID57341476
Molecular FormulaC34H32BrOP
Molecular Weight567.51 g/mol
Exact Mass566.14
IUPAC Nametris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide
SMILESCc1cccc([P+](Cc2ccc(Oc3ccccc3)cc2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Br-]
InChIInChI=1S/C34H32OP.BrH/c1-26-10-7-15-32(22-26)36(33-16-8-11-27(2)23-33,34-17-9-12-28(3)24-34)25-29-18-20-31(21-19-29)35-30-13-5-4-6-14-30;/h4-24H,25H2,1-3H3;1H/q+1;/p-1
InChIKeyLFLZPOAERMOLFI-UHFFFAOYSA-M
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide?
The IUPAC name of tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide (CID 57341476) is tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide.
What is the SMILES notation for tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide?
The canonical SMILES for tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide is Cc1cccc([P+](Cc2ccc(Oc3ccccc3)cc2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Br-].
What is the InChIKey of tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide?
The InChIKey is LFLZPOAERMOLFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32OP.BrH/c1-26-10-7-15-32(22-26)36(33-16-8-11-27(2)23-33,34-17-9-12-28(3)24-34)25-29-18-20-31(21-19-29)35-30-13-5-4-6-14-30;/h4-24H,25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide?
tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide has a molecular weight of 567.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methylphenyl)-[(4-phenoxyphenyl)methyl]phosphanium bromide is sourced from PubChem (CID 57341476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).