4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene

C35H34O3P2 — CID 19578935

IUPAC4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene
SMILESCC(C)(C)c1ccc(OP(=O)(c2ccccc2)c2ccccc2)c(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H34O3P2/c1-35(2,3)29-24-25-34(38-40(37,32-20-12-6-13-21-32)33-22-14-7-15-23-33)28(26-29)27-39(36,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h4-26H,27H2,1-3H3
InChIKeyZHFHVKQLGJRNRN-UHFFFAOYSA-N
MW564.60 g/mol
LogP7.81
Rot. Bonds8

About 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene

4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene (PubChem CID 19578935) has the molecular formula C35H34O3P2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene
PubChem CID19578935
Molecular FormulaC35H34O3P2
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene
SMILESCC(C)(C)c1ccc(OP(=O)(c2ccccc2)c2ccccc2)c(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H34O3P2/c1-35(2,3)29-24-25-34(38-40(37,32-20-12-6-13-21-32)33-22-14-7-15-23-33)28(26-29)27-39(36,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h4-26H,27H2,1-3H3
InChIKeyZHFHVKQLGJRNRN-UHFFFAOYSA-N
XLogP7.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-diphenylphosphoryloxy-4-methylaniline
CID 135063942
N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide
CID 141224231
1-(diphenylphosphorylmethyl)-2-fluorosulfonyloxybenzene
CID 154879894
1-tert-butyl-3-(2-diphenylphosphorylethyl)benzene
CID 157079624
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
2-diphenylphosphoryloxyterephthalic acid
CID 175552705
1-(diphenylphosphorylmethyl)-2-[2-[2-[2-(diphenylphosphorylmethyl)phenoxy]ethoxy]ethoxy]benzene
CID 15821135
diphenylphosphoryl 4-tert-butylbenzoate
CID 150039694
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
1,8-bis(diphenylphosphoryloxy)naphthalene
CID 631205
1-(diphenylphosphorylmethyl)-4-methylnaphthalene
CID 135296211
2-(diphenylphosphorylmethyl)-N-methylbenzenecarbothioamide
CID 10861451

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene?
The IUPAC name of 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene (CID 19578935) is 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene.
What is the SMILES notation for 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene?
The canonical SMILES for 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene is CC(C)(C)c1ccc(OP(=O)(c2ccccc2)c2ccccc2)c(CP(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene?
The InChIKey is ZHFHVKQLGJRNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O3P2/c1-35(2,3)29-24-25-34(38-40(37,32-20-12-6-13-21-32)33-22-14-7-15-23-33)28(26-29)27-39(36,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h4-26H,27H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene?
4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene has a molecular weight of 564.60 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(diphenylphosphorylmethyl)-1-diphenylphosphoryloxybenzene is sourced from PubChem (CID 19578935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).