trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide

C50H90Br2OP2 — CID 57341825

IUPACtrihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)Cc1ccc(Oc2ccc(C[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C50H90OP2.2BrH/c1-7-13-19-25-39-52(40-26-20-14-8-2,41-27-21-15-9-3)45-47-31-35-49(36-32-47)51-50-37-33-48(34-38-50)46-53(42-28-22-16-10-4,43-29-23-17-11-5)44-30-24-18-12-6;;/h31-38H,7-30,39-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCRXYBPZNFGNEQG-UHFFFAOYSA-L
MW929.02 g/mol
LogP12.00
Rot. Bonds36

About trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide

trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide (PubChem CID 57341825) has the molecular formula C50H90Br2OP2 and a molecular weight of 929.02 g/mol. Its IUPAC name is trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametrihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide
PubChem CID57341825
Molecular FormulaC50H90Br2OP2
Molecular Weight929.02 g/mol
Exact Mass926.48
IUPAC Nametrihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)Cc1ccc(Oc2ccc(C[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C50H90OP2.2BrH/c1-7-13-19-25-39-52(40-26-20-14-8-2,41-27-21-15-9-3)45-47-31-35-49(36-32-47)51-50-37-33-48(34-38-50)46-53(42-28-22-16-10-4,43-29-23-17-11-5)44-30-24-18-12-6;;/h31-38H,7-30,39-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCRXYBPZNFGNEQG-UHFFFAOYSA-L
XLogP12.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.02
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1,1'-oxybis[4-methyl-
CID 74098
Benzyl p-tolyl ether
CID 70036
Photoanethole
CID 641296
1-methoxy-4-[(E)-2-(4-methylphenyl)vinyl]benzene
CID 639952
Benzene, 1,1'-oxybis(4-(1,1,3,3-tetramethylbutyl)-
CID 66867
4,4'-Dimethoxystilbene
CID 20828
p,p'-Dimethoxystilbene
CID 1550828
p-Phenoxytoluene
CID 74351
Feniculin
CID 91746961
(E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene
CID 11140953
4-Ethoxystilbene
CID 20245531
P-Methoxystilbene
CID 1245920

Frequently Asked Questions

What is the IUPAC name of trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide?
The IUPAC name of trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide (CID 57341825) is trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide.
What is the SMILES notation for trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide?
The canonical SMILES for trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide is CCCCCC[P+](CCCCCC)(CCCCCC)Cc1ccc(Oc2ccc(C[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide?
The InChIKey is CRXYBPZNFGNEQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H90OP2.2BrH/c1-7-13-19-25-39-52(40-26-20-14-8-2,41-27-21-15-9-3)45-47-31-35-49(36-32-47)51-50-37-33-48(34-38-50)46-53(42-28-22-16-10-4,43-29-23-17-11-5)44-30-24-18-12-6;;/h31-38H,7-30,39-46H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide?
trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide has a molecular weight of 929.02 g/mol, XLogP of 12.00, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl-[[4-[4-(trihexylphosphaniumylmethyl)phenoxy]phenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57341825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).