5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane

C24H26B2O4P2 — CID 15419843

IUPAC5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane
SMILESc1ccc(CP2COB(c3ccc(B4OCP(Cc5ccccc5)CO4)cc3)OC2)cc1
InChIInChI=1S/C24H26B2O4P2/c1-3-7-21(8-4-1)15-31-17-27-25(28-18-31)23-11-13-24(14-12-23)26-29-19-32(20-30-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2
InChIKeyNEWJOBZVGDDDFU-UHFFFAOYSA-N
MW462.04 g/mol
LogP4.36
Rot. Bonds6

About 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane

5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane (PubChem CID 15419843) has the molecular formula C24H26B2O4P2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane.

Molecular Properties

Compound Name5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane
PubChem CID15419843
Molecular FormulaC24H26B2O4P2
Molecular Weight462.04 g/mol
Exact Mass462.15
IUPAC Name5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane
SMILESc1ccc(CP2COB(c3ccc(B4OCP(Cc5ccccc5)CO4)cc3)OC2)cc1
InChIInChI=1S/C24H26B2O4P2/c1-3-7-21(8-4-1)15-31-17-27-25(28-18-31)23-11-13-24(14-12-23)26-29-19-32(20-30-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2
InChIKeyNEWJOBZVGDDDFU-UHFFFAOYSA-N
XLogP4.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,5-dihydrophosphole
CID 23279889
1,5,10,14-tetrabenzyl-1,5,10,14-tetraphosphacyclooctadecane
CID 134976395
3,7-dibenzyl-3,7-diphosphabicyclo[3.3.1]nonan-9-one
CID 140589600
2,6-diphenyl-1,3,6,2-dioxazaborocane
CID 123134321
2-phenyl-1,3,2-dioxaborinan-5-ol
CID 25062374
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
1,3,5-tribenzyl-7-phenyl-1,5,3,7-diazadiphosphocane
CID 3070050
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
2-(4-bromophenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
CID 167433054
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
2-(4-methylphenyl)-5-phenyl-6H-1,3,4,2-dioxazaborinine
CID 167433038
phenyl(113C)methylbenzene
CID 11194569

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane?
The IUPAC name of 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane (CID 15419843) is 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane.
What is the SMILES notation for 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane?
The canonical SMILES for 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane is c1ccc(CP2COB(c3ccc(B4OCP(Cc5ccccc5)CO4)cc3)OC2)cc1.
What is the InChIKey of 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane?
The InChIKey is NEWJOBZVGDDDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26B2O4P2/c1-3-7-21(8-4-1)15-31-17-27-25(28-18-31)23-11-13-24(14-12-23)26-29-19-32(20-30-26)16-22-9-5-2-6-10-22/h1-14H,15-20H2.
What are the key properties of 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane?
5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane has a molecular weight of 462.04 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-(5-benzyl-1,3,5,2-dioxaphosphaborinan-2-yl)phenyl]-1,3,5,2-dioxaphosphaborinane is sourced from PubChem (CID 15419843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).