[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium

C57H55NO2P2+2 — CID 102024480

IUPAC[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H55NO2P2/c1-57(2,3)60-56(59)58(42-46-34-38-48(39-35-46)44-61(50-22-10-4-11-23-50,51-24-12-5-13-25-51)52-26-14-6-15-27-52)43-47-36-40-49(41-37-47)45-62(53-28-16-7-17-29-53,54-30-18-8-19-31-54)55-32-20-9-21-33-55/h4-41H,42-45H2,1-3H3/q+2
InChIKeyNFODIKTYYLHFQM-UHFFFAOYSA-N
MW848.02 g/mol
LogP11.61
Rot. Bonds14

About [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium (PubChem CID 102024480) has the molecular formula C57H55NO2P2+2 and a molecular weight of 848.02 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
PubChem CID102024480
Molecular FormulaC57H55NO2P2+2
Molecular Weight848.02 g/mol
Exact Mass847.37
IUPAC Name[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C57H55NO2P2/c1-57(2,3)60-56(59)58(42-46-34-38-48(39-35-46)44-61(50-22-10-4-11-23-50,51-24-12-5-13-25-51)52-26-14-6-15-27-52)43-47-36-40-49(41-37-47)45-62(53-28-16-7-17-29-53,54-30-18-8-19-31-54)55-32-20-9-21-33-55/h4-41H,42-45H2,1-3H3/q+2
InChIKeyNFODIKTYYLHFQM-UHFFFAOYSA-N
XLogP11.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.02
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[5-[4,8,11-tris[5-[benzyl(tert-butoxycarbonyl)amino]pentyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentyl]carbamate
CID 474398
tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(tert-butoxycarbonyl)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
CID 474399
1,1,4,8,11-Pentakis{5-[benzyl(tert-butoxycarbonyl)amino]pentyl}-4,8,11-triaza-1-azoniacyclotetradecane
CID 474400
1,4,8,8,12-Pentakis{5-[benzyl(tert-butoxycarbonyl)amino]pentyl}-1,4,12-triaza-8-azoniacyclopentadecane
CID 474401
tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
CID 18607034
N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-lambda5-phosphanyl]propanamide
CID 134977585
N,N-dibenzyl-2-[chloro(triphenyl)-lambda5-phosphanyl]acetamide
CID 134977829
bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide
CID 139037229
[2-(Dibenzylamino)-2-oxoethyl]-triphenylphosphanium chloride
CID 176444668
Bis[3-(dibenzylamino)-3-oxopropyl]-diphenylphosphanium chloride
CID 176444786
tris(N,N-dibenzylcarbamate);neodymium(3+)
CID 21981710
Tert-butyl 4-diphenylphosphanyl-2-[diphenyl(phosphanyl)methyl]pyrrolidine-1-carboxylate
CID 22020153

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium?
The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium (CID 102024480) is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium is CC(C)(C)OC(=O)N(Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium?
The InChIKey is NFODIKTYYLHFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55NO2P2/c1-57(2,3)60-56(59)58(42-46-34-38-48(39-35-46)44-61(50-22-10-4-11-23-50,51-24-12-5-13-25-51)52-26-14-6-15-27-52)43-47-36-40-49(41-37-47)45-62(53-28-16-7-17-29-53,54-30-18-8-19-31-54)55-32-20-9-21-33-55/h4-41H,42-45H2,1-3H3/q+2.
What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium?
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium has a molecular weight of 848.02 g/mol, XLogP of 11.61, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]amino]methyl]phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 102024480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).