[2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium

C40H34N2O2P2+2 — CID 3090773

IUPAC[2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium
SMILESO=C1N(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34N2O2P2/c43-39-41(31-45(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)40(44)42(39)32-46(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2/q+2
InChIKeyBIIXBDXRPVRADN-UHFFFAOYSA-N
MW636.67 g/mol
LogP6.75
Rot. Bonds10

About [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium

[2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium (PubChem CID 3090773) has the molecular formula C40H34N2O2P2+2 and a molecular weight of 636.67 g/mol. Its IUPAC name is [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium
PubChem CID3090773
Molecular FormulaC40H34N2O2P2+2
Molecular Weight636.67 g/mol
Exact Mass636.21
IUPAC Name[2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium
SMILESO=C1N(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H34N2O2P2/c43-39-41(31-45(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)40(44)42(39)32-46(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2/q+2
InChIKeyBIIXBDXRPVRADN-UHFFFAOYSA-N
XLogP6.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.67
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

Tetraphenylphosphonium isocyanurate
CID 129765115
1-[3,5-Bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one
CID 146286722
Tetraphenylphosphonium isocyanurate pentahydrate
CID 129772947
1,3,5-Tris(3-(diphenylphosphoryl)propyl)-1,3,5-triazinane-2,4,6-trione
CID 129855569
1,1,3,3-Tetrakis(diphenylphosphorylmethyl)urea
CID 164745970
1,1,3,3-Tetrakis(dicyclohexylphosphorylmethyl)urea;1,1,3,3-tetrakis(dimethylphosphorylmethyl)urea;1,1,3,3-tetrakis(diphenylphosphorylmethyl)urea
CID 165065913
[2,4-Dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium
CID 3304818
Triphenyl-[(triphenylphosphaniumylmethylcarbamoylamino)methyl]phosphanium
CID 4428329
Urea, N,N'-bis(diphenylphosphino)-N,N'-dimethyl-
CID 12127075
Triphenyl-[(triphenylphosphaniumylmethylcarbamoylamino)methyl]phosphanium dichloride
CID 16236293
1,3-Dimethyl-6,6,8,8-tetraphenyl-1,3,5,7,9-pentaza-4lambda5,6lambda5,8lambda5-triphosphaspiro[3.5]nona-4,6,8-trien-2-one
CID 23419347

Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium?
The IUPAC name of [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium (CID 3090773) is [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium?
The canonical SMILES for [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium is O=C1N(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium?
The InChIKey is BIIXBDXRPVRADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O2P2/c43-39-41(31-45(33-19-7-1-8-20-33,34-21-9-2-10-22-34)35-23-11-3-12-24-35)40(44)42(39)32-46(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2/q+2.
What are the key properties of [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium?
[2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium has a molecular weight of 636.67 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-3-(triphenylphosphaniumylmethyl)-1,3-diazetidin-1-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 3090773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).