benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium

C45H46O2P2+2 — CID 97182330

IUPACbenzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium
SMILESCC1(C)O[C@@H](C[P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C[P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C45H46O2P2/c1-45(2)46-43(35-48(39-25-13-5-14-26-39,40-27-15-6-16-28-40)33-37-21-9-3-10-22-37)44(47-45)36-49(41-29-17-7-18-30-41,42-31-19-8-20-32-42)34-38-23-11-4-12-24-38/h3-32,43-44H,33-36H2,1-2H3/q+2/t43-,44-/m0/s1
InChIKeyYHICXBALOVINFF-CXNSMIOJSA-N
MW680.81 g/mol
LogP9.24
Rot. Bonds12

About benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium

benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium (PubChem CID 97182330) has the molecular formula C45H46O2P2+2 and a molecular weight of 680.81 g/mol. Its IUPAC name is benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium.

Molecular Properties

Compound Namebenzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium
PubChem CID97182330
Molecular FormulaC45H46O2P2+2
Molecular Weight680.81 g/mol
Exact Mass680.30
IUPAC Namebenzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium
SMILESCC1(C)O[C@@H](C[P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C[P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C45H46O2P2/c1-45(2)46-43(35-48(39-25-13-5-14-26-39,40-27-15-6-16-28-40)33-37-21-9-3-10-22-37)44(47-45)36-49(41-29-17-7-18-30-41,42-31-19-8-20-32-42)34-38-23-11-4-12-24-38/h3-32,43-44H,33-36H2,1-2H3/q+2/t43-,44-/m0/s1
InChIKeyYHICXBALOVINFF-CXNSMIOJSA-N
XLogP9.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 59.24
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 benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium?
The IUPAC name of benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium (CID 97182330) is benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium.
What is the SMILES notation for benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium?
The canonical SMILES for benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium is CC1(C)O[C@@H](C[P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C[P+](Cc2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium?
The InChIKey is YHICXBALOVINFF-CXNSMIOJSA-N. The full InChI is InChI=1S/C45H46O2P2/c1-45(2)46-43(35-48(39-25-13-5-14-26-39,40-27-15-6-16-28-40)33-37-21-9-3-10-22-37)44(47-45)36-49(41-29-17-7-18-30-41,42-31-19-8-20-32-42)34-38-23-11-4-12-24-38/h3-32,43-44H,33-36H2,1-2H3/q+2/t43-,44-/m0/s1.
What are the key properties of benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium?
benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium has a molecular weight of 680.81 g/mol, XLogP of 9.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(4R,5R)-5-[[benzyl(diphenyl)phosphaniumyl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-diphenylphosphanium is sourced from PubChem (CID 97182330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).