phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate

C44H44O8P2 — CID 22347898

IUPACphosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
SMILESCc1cccc(C)c1-c1c(OP(=O)(O)OP(=O)(O)O)c(-c2c(C)cccc2C)c(-c2c(C)cccc2C)c(-c2ccc(O)cc2)c1-c1c(C)cccc1C
InChIInChI=1S/C44H44O8P2/c1-25-13-9-14-26(2)35(25)40-39(33-21-23-34(45)24-22-33)41(36-27(3)15-10-16-28(36)4)43(38-31(7)19-12-20-32(38)8)44(51-54(49,50)52-53(46,47)48)42(40)37-29(5)17-11-18-30(37)6/h9-24,45H,1-8H3,(H,49,50)(H2,46,47,48)
InChIKeyXFXCDLNEYCLNKV-UHFFFAOYSA-N
MW762.78 g/mol
LogP11.78
Rot. Bonds9

About phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate

phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate (PubChem CID 22347898) has the molecular formula C44H44O8P2 and a molecular weight of 762.78 g/mol. Its IUPAC name is phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
PubChem CID22347898
Molecular FormulaC44H44O8P2
Molecular Weight762.78 g/mol
Exact Mass762.25
IUPAC Namephosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate
SMILESCc1cccc(C)c1-c1c(OP(=O)(O)OP(=O)(O)O)c(-c2c(C)cccc2C)c(-c2c(C)cccc2C)c(-c2ccc(O)cc2)c1-c1c(C)cccc1C
InChIInChI=1S/C44H44O8P2/c1-25-13-9-14-26(2)35(25)40-39(33-21-23-34(45)24-22-33)41(36-27(3)15-10-16-28(36)4)43(38-31(7)19-12-20-32(38)8)44(51-54(49,50)52-53(46,47)48)42(40)37-29(5)17-11-18-30(37)6/h9-24,45H,1-8H3,(H,49,50)(H2,46,47,48)
InChIKeyXFXCDLNEYCLNKV-UHFFFAOYSA-N
XLogP11.78
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 511.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate?
The IUPAC name of phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate (CID 22347898) is phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate.
What is the SMILES notation for phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate?
The canonical SMILES for phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate is Cc1cccc(C)c1-c1c(OP(=O)(O)OP(=O)(O)O)c(-c2c(C)cccc2C)c(-c2c(C)cccc2C)c(-c2ccc(O)cc2)c1-c1c(C)cccc1C.
What is the InChIKey of phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate?
The InChIKey is XFXCDLNEYCLNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O8P2/c1-25-13-9-14-26(2)35(25)40-39(33-21-23-34(45)24-22-33)41(36-27(3)15-10-16-28(36)4)43(38-31(7)19-12-20-32(38)8)44(51-54(49,50)52-53(46,47)48)42(40)37-29(5)17-11-18-30(37)6/h9-24,45H,1-8H3,(H,49,50)(H2,46,47,48).
What are the key properties of phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate?
phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate has a molecular weight of 762.78 g/mol, XLogP of 11.78, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [2,3,5,6-tetrakis(2,6-dimethylphenyl)-4-(4-hydroxyphenyl)phenyl] hydrogen phosphate is sourced from PubChem (CID 22347898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).