[2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium

C46H46N2O2P2+2 — CID 3304818

IUPAC[2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium
SMILESCc1ccc([P+](CN2C(=O)N(C[P+](c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)C2=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H46N2O2P2/c1-33-7-19-39(20-8-33)51(40-21-9-34(2)10-22-40,41-23-11-35(3)12-24-41)31-47-45(49)48(46(47)50)32-52(42-25-13-36(4)14-26-42,43-27-15-37(5)16-28-43)44-29-17-38(6)18-30-44/h7-30H,31-32H2,1-6H3/q+2
InChIKeyNIAJAYHMKSLAFU-UHFFFAOYSA-N
MW720.83 g/mol
LogP8.60
Rot. Bonds10

About [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium

[2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium (PubChem CID 3304818) has the molecular formula C46H46N2O2P2+2 and a molecular weight of 720.83 g/mol. Its IUPAC name is [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium.

Molecular Properties

Compound Name[2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium
PubChem CID3304818
Molecular FormulaC46H46N2O2P2+2
Molecular Weight720.83 g/mol
Exact Mass720.30
IUPAC Name[2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium
SMILESCc1ccc([P+](CN2C(=O)N(C[P+](c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)C2=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C46H46N2O2P2/c1-33-7-19-39(20-8-33)51(40-21-9-34(2)10-22-40,41-23-11-35(3)12-24-41)31-47-45(49)48(46(47)50)32-52(42-25-13-36(4)14-26-42,43-27-15-37(5)16-28-43)44-29-17-38(6)18-30-44/h7-30H,31-32H2,1-6H3/q+2
InChIKeyNIAJAYHMKSLAFU-UHFFFAOYSA-N
XLogP8.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium?
The IUPAC name of [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium (CID 3304818) is [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium.
What is the SMILES notation for [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium?
The canonical SMILES for [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium is Cc1ccc([P+](CN2C(=O)N(C[P+](c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)C2=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium?
The InChIKey is NIAJAYHMKSLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O2P2/c1-33-7-19-39(20-8-33)51(40-21-9-34(2)10-22-40,41-23-11-35(3)12-24-41)31-47-45(49)48(46(47)50)32-52(42-25-13-36(4)14-26-42,43-27-15-37(5)16-28-43)44-29-17-38(6)18-30-44/h7-30H,31-32H2,1-6H3/q+2.
What are the key properties of [2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium?
[2,4-dioxo-3-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium has a molecular weight of 720.83 g/mol, XLogP of 8.60, 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-[tris(4-methylphenyl)phosphaniumylmethyl]-1,3-diazetidin-1-yl]methyl-tris(4-methylphenyl)phosphanium is sourced from PubChem (CID 3304818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).