[8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium

C46H36BrP2+ — CID 102203575

IUPAC[8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium
SMILESBrCc1cccc2cccc(C[P+](c3ccccc3)(c3ccccc3)c3cccc4cccc(P(c5ccccc5)c5ccccc5)c34)c12
InChIInChI=1S/C46H36BrP2/c47-33-37-21-13-17-35-18-14-22-38(45(35)37)34-49(41-27-9-3-10-28-41,42-29-11-4-12-30-42)44-32-16-20-36-19-15-31-43(46(36)44)48(39-23-5-1-6-24-39)40-25-7-2-8-26-40/h1-32H,33-34H2/q+1
InChIKeyCWJMANZRVRDXKQ-UHFFFAOYSA-N
MW730.65 g/mol
LogP10.14
Rot. Bonds9

About [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium

[8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium (PubChem CID 102203575) has the molecular formula C46H36BrP2+ and a molecular weight of 730.65 g/mol. Its IUPAC name is [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium.

Molecular Properties

Compound Name[8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium
PubChem CID102203575
Molecular FormulaC46H36BrP2+
Molecular Weight730.65 g/mol
Exact Mass729.15
IUPAC Name[8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium
SMILESBrCc1cccc2cccc(C[P+](c3ccccc3)(c3ccccc3)c3cccc4cccc(P(c5ccccc5)c5ccccc5)c34)c12
InChIInChI=1S/C46H36BrP2/c47-33-37-21-13-17-35-18-14-22-38(45(35)37)34-49(41-27-9-3-10-28-41,42-29-11-4-12-30-42)44-32-16-20-36-19-15-31-43(46(36)44)48(39-23-5-1-6-24-39)40-25-7-2-8-26-40/h1-32H,33-34H2/q+1
InChIKeyCWJMANZRVRDXKQ-UHFFFAOYSA-N
XLogP10.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.65
LogP ≤ 510.14
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 [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium?
The IUPAC name of [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium (CID 102203575) is [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium.
What is the SMILES notation for [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium?
The canonical SMILES for [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium is BrCc1cccc2cccc(C[P+](c3ccccc3)(c3ccccc3)c3cccc4cccc(P(c5ccccc5)c5ccccc5)c34)c12.
What is the InChIKey of [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium?
The InChIKey is CWJMANZRVRDXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BrP2/c47-33-37-21-13-17-35-18-14-22-38(45(35)37)34-49(41-27-9-3-10-28-41,42-29-11-4-12-30-42)44-32-16-20-36-19-15-31-43(46(36)44)48(39-23-5-1-6-24-39)40-25-7-2-8-26-40/h1-32H,33-34H2/q+1.
What are the key properties of [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium?
[8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium has a molecular weight of 730.65 g/mol, XLogP of 10.14, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(bromomethyl)naphthalen-1-yl]methyl-(8-diphenylphosphanylnaphthalen-1-yl)-diphenylphosphanium is sourced from PubChem (CID 102203575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).