tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate

C54H39O10P — CID 66816478

IUPACtris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate
SMILESO=P(Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)(Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C54H39O10P/c55-40-22-10-34(11-23-40)46-4-1-7-49(52(46)37-16-28-43(58)29-17-37)62-65(61,63-50-8-2-5-47(35-12-24-41(56)25-13-35)53(50)38-18-30-44(59)31-19-38)64-51-9-3-6-48(36-14-26-42(57)27-15-36)54(51)39-20-32-45(60)33-21-39/h1-33,55-60H
InChIKeyPNKPQNPLAVPCNR-UHFFFAOYSA-N
MW878.87 g/mol
LogP13.57
Rot. Bonds12

About tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate

tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate (PubChem CID 66816478) has the molecular formula C54H39O10P and a molecular weight of 878.87 g/mol. Its IUPAC name is tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate
PubChem CID66816478
Molecular FormulaC54H39O10P
Molecular Weight878.87 g/mol
Exact Mass878.23
IUPAC Nametris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate
SMILESO=P(Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)(Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C54H39O10P/c55-40-22-10-34(11-23-40)46-4-1-7-49(52(46)37-16-28-43(58)29-17-37)62-65(61,63-50-8-2-5-47(35-12-24-41(56)25-13-35)53(50)38-18-30-44(59)31-19-38)64-51-9-3-6-48(36-14-26-42(57)27-15-36)54(51)39-20-32-45(60)33-21-39/h1-33,55-60H
InChIKeyPNKPQNPLAVPCNR-UHFFFAOYSA-N
XLogP13.57
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.87
LogP ≤ 513.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate
CID 175194897
tris(2,3-dihydroxyphenyl) phosphate
CID 141021157
4-[3-(4-aminophenyl)-2-(4-hydroxyphenyl)phenyl]phenol
CID 139931809
tris(4-hydroxy-2,3-diphenylphenyl) phosphate
CID 139835214
(2,3-dinaphthalen-2-ylphenyl) dihydrogen phosphate
CID 68585112
2-(2,3-diphenylphenoxy)phenol
CID 66866690
phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
CID 22347898
1,2-bis(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]benzene
CID 173271826
[2,3-bis(4-hydroxyphenyl)phenyl]-tert-butyl-oxophosphanium
CID 150453949
[2,3-bis(4-bromophenyl)phenoxy]-hydroxy-oxophosphanium
CID 70593965
4-[2-(4-bromophenyl)-6-chlorophenyl]phenol
CID 173457120
2-(4-hydroxyphenyl)-6-iodophenol
CID 101468011

Frequently Asked Questions

What is the IUPAC name of tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate?
The IUPAC name of tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate (CID 66816478) is tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate.
What is the SMILES notation for tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate?
The canonical SMILES for tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate is O=P(Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)(Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1)Oc1cccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1.
What is the InChIKey of tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate?
The InChIKey is PNKPQNPLAVPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39O10P/c55-40-22-10-34(11-23-40)46-4-1-7-49(52(46)37-16-28-43(58)29-17-37)62-65(61,63-50-8-2-5-47(35-12-24-41(56)25-13-35)53(50)38-18-30-44(59)31-19-38)64-51-9-3-6-48(36-14-26-42(57)27-15-36)54(51)39-20-32-45(60)33-21-39/h1-33,55-60H.
What are the key properties of tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate?
tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate has a molecular weight of 878.87 g/mol, XLogP of 13.57, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3-bis(4-hydroxyphenyl)phenyl] phosphate is sourced from PubChem (CID 66816478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).