1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene

C36H28O3P2 — CID 166047124

IUPAC1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene
SMILES[2H]c1c([2H])c([2H])c(P(=O)(c2ccccc2)c2ccccc2)c(Oc2c([2H])c([2H])c([2H])c([2H])c2P(=O)(c2ccccc2)c2ccccc2)c1[2H]
InChIInChI=1S/C36H28O3P2/c37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H/i13D,14D,15D,16D,25D,26D,27D,28D
InChIKeyATTVYRDSOVWELU-BJKITNDTSA-N
MW578.61 g/mol
LogP6.76
Rot. Bonds8

About 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene

1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene (PubChem CID 166047124) has the molecular formula C36H28O3P2 and a molecular weight of 578.61 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene
PubChem CID166047124
Molecular FormulaC36H28O3P2
Molecular Weight578.61 g/mol
Exact Mass578.20
IUPAC Name1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene
SMILES[2H]c1c([2H])c([2H])c(P(=O)(c2ccccc2)c2ccccc2)c(Oc2c([2H])c([2H])c([2H])c([2H])c2P(=O)(c2ccccc2)c2ccccc2)c1[2H]
InChIInChI=1S/C36H28O3P2/c37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H/i13D,14D,15D,16D,25D,26D,27D,28D
InChIKeyATTVYRDSOVWELU-BJKITNDTSA-N
XLogP6.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene?
The IUPAC name of 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene (CID 166047124) is 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene.
What is the SMILES notation for 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene?
The canonical SMILES for 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene is [2H]c1c([2H])c([2H])c(P(=O)(c2ccccc2)c2ccccc2)c(Oc2c([2H])c([2H])c([2H])c([2H])c2P(=O)(c2ccccc2)c2ccccc2)c1[2H].
What is the InChIKey of 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene?
The InChIKey is ATTVYRDSOVWELU-BJKITNDTSA-N. The full InChI is InChI=1S/C36H28O3P2/c37-40(29-17-5-1-6-18-29,30-19-7-2-8-20-30)35-27-15-13-25-33(35)39-34-26-14-16-28-36(34)41(38,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H/i13D,14D,15D,16D,25D,26D,27D,28D.
What are the key properties of 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene?
1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene has a molecular weight of 578.61 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetradeuterio-5-diphenylphosphoryl-6-(2,3,4,5-tetradeuterio-6-diphenylphosphorylphenoxy)benzene is sourced from PubChem (CID 166047124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).