tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide

C30H62Br2P2 — CID 87718023

IUPACtributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide
SMILESCCCC[P+](C/C=C/C=C/C[P+](CCCC)(CCCC)CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIInChI=1S/C30H62P2.2BrH/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h19-22H,7-18,23-30H2,1-6H3;2*1H/q+2;;/p-2/b21-19+,22-20+;;
InChIKeyDIJZBAZSNBCGFC-JXYRNBIZSA-L
MW644.58 g/mol
LogP4.94
Rot. Bonds23

About tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide

tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide (PubChem CID 87718023) has the molecular formula C30H62Br2P2 and a molecular weight of 644.58 g/mol. Its IUPAC name is tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide.

Molecular Properties

Compound Nametributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide
PubChem CID87718023
Molecular FormulaC30H62Br2P2
Molecular Weight644.58 g/mol
Exact Mass642.27
IUPAC Nametributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide
SMILESCCCC[P+](C/C=C/C=C/C[P+](CCCC)(CCCC)CCCC)(CCCC)CCCC.[Br-].[Br-]
InChIInChI=1S/C30H62P2.2BrH/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h19-22H,7-18,23-30H2,1-6H3;2*1H/q+2;;/p-2/b21-19+,22-20+;;
InChIKeyDIJZBAZSNBCGFC-JXYRNBIZSA-L
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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tributyl(pentadecyl)phosphanium bromide
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tributyl-[(E)-5,5,7,7-tetramethyloct-2-enyl]phosphanium chloride
CID 21245666
tributyl(9-tributylphosphaniumylnonyl)phosphanium
CID 59839708
stibane;tetrabutylphosphanium;hexahydrofluoride
CID 172998203
tetrabutylphosphanium;fluoride;dihydrofluoride
CID 11823303
(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide
CID 71402851
tributyl(icosyl)phosphanium
CID 23086982
tributyl(tridecyl)phosphanium
CID 87194469
dibutyl(dipentyl)phosphanium iodide
CID 87778767

Frequently Asked Questions

What is the IUPAC name of tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide?
The IUPAC name of tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide (CID 87718023) is tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide.
What is the SMILES notation for tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide?
The canonical SMILES for tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide is CCCC[P+](C/C=C/C=C/C[P+](CCCC)(CCCC)CCCC)(CCCC)CCCC.[Br-].[Br-].
What is the InChIKey of tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide?
The InChIKey is DIJZBAZSNBCGFC-JXYRNBIZSA-L. The full InChI is InChI=1S/C30H62P2.2BrH/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h19-22H,7-18,23-30H2,1-6H3;2*1H/q+2;;/p-2/b21-19+,22-20+;;.
What are the key properties of tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide?
tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide has a molecular weight of 644.58 g/mol, XLogP of 4.94, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide is sourced from PubChem (CID 87718023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).