[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate

C38H39O4P — CID 175194897

IUPAC[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate
SMILESCC(C)(C)c1ccc(-c2cccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H39O4P/c1-37(2,3)30-24-20-28(21-25-30)34-18-13-19-35(36(34)29-22-26-31(27-23-29)38(4,5)6)42-43(39,40-32-14-9-7-10-15-32)41-33-16-11-8-12-17-33/h7-27H,1-6H3
InChIKeyHHMBBPXZGVYWMY-UHFFFAOYSA-N
MW590.70 g/mol
LogP11.26
Rot. Bonds8

About [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate

[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate (PubChem CID 175194897) has the molecular formula C38H39O4P and a molecular weight of 590.70 g/mol. Its IUPAC name is [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate
PubChem CID175194897
Molecular FormulaC38H39O4P
Molecular Weight590.70 g/mol
Exact Mass590.26
IUPAC Name[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate
SMILESCC(C)(C)c1ccc(-c2cccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H39O4P/c1-37(2,3)30-24-20-28(21-25-30)34-18-13-19-35(36(34)29-22-26-31(27-23-29)38(4,5)6)42-43(39,40-32-14-9-7-10-15-32)41-33-16-11-8-12-17-33/h7-27H,1-6H3
InChIKeyHHMBBPXZGVYWMY-UHFFFAOYSA-N
XLogP11.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate?
The IUPAC name of [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate (CID 175194897) is [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate.
What is the SMILES notation for [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate?
The canonical SMILES for [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate is CC(C)(C)c1ccc(-c2cccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate?
The InChIKey is HHMBBPXZGVYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39O4P/c1-37(2,3)30-24-20-28(21-25-30)34-18-13-19-35(36(34)29-22-26-31(27-23-29)38(4,5)6)42-43(39,40-32-14-9-7-10-15-32)41-33-16-11-8-12-17-33/h7-27H,1-6H3.
What are the key properties of [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate?
[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate has a molecular weight of 590.70 g/mol, XLogP of 11.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate is sourced from PubChem (CID 175194897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).