bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate

C70H67O6P — CID 139189158

IUPACbis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate
SMILESCC(C)c1cc(C(c2ccccc2)c2ccccc2)c(OP(=O)(O)Oc2c(C(c3ccccc3)c3ccccc3)cc(C(C)C)cc2C(c2ccccc2)c2ccccc2)c(C(c2ccccc2)c2ccccc2)c1.O.O
InChIInChI=1S/C70H63O4P.2H2O/c1-49(2)59-45-61(65(51-29-13-5-14-30-51)52-31-15-6-16-32-52)69(62(46-59)66(53-33-17-7-18-34-53)54-35-19-8-20-36-54)73-75(71,72)74-70-63(67(55-37-21-9-22-38-55)56-39-23-10-24-40-56)47-60(50(3)4)48-64(70)68(57-41-25-11-26-42-57)58-43-27-12-28-44-58;;/h5-50,65-68H,1-4H3,(H,71,72);2*1H2
InChIKeyPZHSQKZYCZDZKF-UHFFFAOYSA-N
MW1035.27 g/mol
LogP16.56
Rot. Bonds18

About bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate

bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate (PubChem CID 139189158) has the molecular formula C70H67O6P and a molecular weight of 1035.27 g/mol. Its IUPAC name is bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate.

Molecular Properties

Compound Namebis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate
PubChem CID139189158
Molecular FormulaC70H67O6P
Molecular Weight1035.27 g/mol
Exact Mass1034.47
IUPAC Namebis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate
SMILESCC(C)c1cc(C(c2ccccc2)c2ccccc2)c(OP(=O)(O)Oc2c(C(c3ccccc3)c3ccccc3)cc(C(C)C)cc2C(c2ccccc2)c2ccccc2)c(C(c2ccccc2)c2ccccc2)c1.O.O
InChIInChI=1S/C70H63O4P.2H2O/c1-49(2)59-45-61(65(51-29-13-5-14-30-51)52-31-15-6-16-32-52)69(62(46-59)66(53-33-17-7-18-34-53)54-35-19-8-20-36-54)73-75(71,72)74-70-63(67(55-37-21-9-22-38-55)56-39-23-10-24-40-56)47-60(50(3)4)48-64(70)68(57-41-25-11-26-42-57)58-43-27-12-28-44-58;;/h5-50,65-68H,1-4H3,(H,71,72);2*1H2
InChIKeyPZHSQKZYCZDZKF-UHFFFAOYSA-N
XLogP16.56
TPSA118.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.27
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate?
The IUPAC name of bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate (CID 139189158) is bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate.
What is the SMILES notation for bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate?
The canonical SMILES for bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate is CC(C)c1cc(C(c2ccccc2)c2ccccc2)c(OP(=O)(O)Oc2c(C(c3ccccc3)c3ccccc3)cc(C(C)C)cc2C(c2ccccc2)c2ccccc2)c(C(c2ccccc2)c2ccccc2)c1.O.O.
What is the InChIKey of bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate?
The InChIKey is PZHSQKZYCZDZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63O4P.2H2O/c1-49(2)59-45-61(65(51-29-13-5-14-30-51)52-31-15-6-16-32-52)69(62(46-59)66(53-33-17-7-18-34-53)54-35-19-8-20-36-54)73-75(71,72)74-70-63(67(55-37-21-9-22-38-55)56-39-23-10-24-40-56)47-60(50(3)4)48-64(70)68(57-41-25-11-26-42-57)58-43-27-12-28-44-58;;/h5-50,65-68H,1-4H3,(H,71,72);2*1H2.
What are the key properties of bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate?
bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate has a molecular weight of 1035.27 g/mol, XLogP of 16.56, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate is sourced from PubChem (CID 139189158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).