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

C40H35O4P — CID 175192889

IUPAC[4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate
SMILESCC(C)(C)c1ccccc1-c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C40H35O4P/c1-40(2,3)36-27-17-16-26-34(36)35-28-29-37(39(31-20-10-5-11-21-31)38(35)30-18-8-4-9-19-30)44-45(41,42-32-22-12-6-13-23-32)43-33-24-14-7-15-25-33/h4-29H,1-3H3
InChIKeyTWXUIHDQBJRJRO-UHFFFAOYSA-N
MW610.69 g/mol
LogP11.63
Rot. Bonds9

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

[4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate (PubChem CID 175192889) has the molecular formula C40H35O4P and a molecular weight of 610.69 g/mol. Its IUPAC name is [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate.

Molecular Properties

Compound Name[4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate
PubChem CID175192889
Molecular FormulaC40H35O4P
Molecular Weight610.69 g/mol
Exact Mass610.23
IUPAC Name[4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate
SMILESCC(C)(C)c1ccccc1-c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C40H35O4P/c1-40(2,3)36-27-17-16-26-34(36)35-28-29-37(39(31-20-10-5-11-21-31)38(35)30-18-8-4-9-19-30)44-45(41,42-32-22-12-6-13-23-32)43-33-24-14-7-15-25-33/h4-29H,1-3H3
InChIKeyTWXUIHDQBJRJRO-UHFFFAOYSA-N
XLogP11.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 511.63
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 [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate?
The IUPAC name of [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate (CID 175192889) is [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate.
What is the SMILES notation for [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate?
The canonical SMILES for [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate is CC(C)(C)c1ccccc1-c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate?
The InChIKey is TWXUIHDQBJRJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35O4P/c1-40(2,3)36-27-17-16-26-34(36)35-28-29-37(39(31-20-10-5-11-21-31)38(35)30-18-8-4-9-19-30)44-45(41,42-32-22-12-6-13-23-32)43-33-24-14-7-15-25-33/h4-29H,1-3H3.
What are the key properties of [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate?
[4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate has a molecular weight of 610.69 g/mol, XLogP of 11.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate is sourced from PubChem (CID 175192889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).