4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol

C38H39N2O6P — CID 19431895

IUPAC4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol
SMILESO=P1(Oc2ccccc2)N(Cc2ccc(O)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(O)cc1
InChIInChI=1S/C38H39N2O6P/c41-32-20-16-30(17-21-32)26-39-35(24-28-10-4-1-5-11-28)37(43)38(44)36(25-29-12-6-2-7-13-29)40(27-31-18-22-33(42)23-19-31)47(39,45)46-34-14-8-3-9-15-34/h1-23,35-38,41-44H,24-27H2
InChIKeyHLXQQRBJSQFPGA-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.55
Rot. Bonds10

About 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol

4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol (PubChem CID 19431895) has the molecular formula C38H39N2O6P and a molecular weight of 650.71 g/mol. Its IUPAC name is 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol.

Molecular Properties

Compound Name4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol
PubChem CID19431895
Molecular FormulaC38H39N2O6P
Molecular Weight650.71 g/mol
Exact Mass650.25
IUPAC Name4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol
SMILESO=P1(Oc2ccccc2)N(Cc2ccc(O)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(O)cc1
InChIInChI=1S/C38H39N2O6P/c41-32-20-16-30(17-21-32)26-39-35(24-28-10-4-1-5-11-28)37(43)38(44)36(25-29-12-6-2-7-13-29)40(27-31-18-22-33(42)23-19-31)47(39,45)46-34-14-8-3-9-15-34/h1-23,35-38,41-44H,24-27H2
InChIKeyHLXQQRBJSQFPGA-UHFFFAOYSA-N
XLogP6.55
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol?
The IUPAC name of 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol (CID 19431895) is 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol.
What is the SMILES notation for 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol?
The canonical SMILES for 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol is O=P1(Oc2ccccc2)N(Cc2ccc(O)cc2)C(Cc2ccccc2)C(O)C(O)C(Cc2ccccc2)N1Cc1ccc(O)cc1.
What is the InChIKey of 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol?
The InChIKey is HLXQQRBJSQFPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N2O6P/c41-32-20-16-30(17-21-32)26-39-35(24-28-10-4-1-5-11-28)37(43)38(44)36(25-29-12-6-2-7-13-29)40(27-31-18-22-33(42)23-19-31)47(39,45)46-34-14-8-3-9-15-34/h1-23,35-38,41-44H,24-27H2.
What are the key properties of 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol?
4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol has a molecular weight of 650.71 g/mol, XLogP of 6.55, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibenzyl-1,3-bis[(4-hydroxyphenyl)methyl]-2-oxo-2-phenoxy-1,3,2λ5-diazaphosphepane-5,6-diol is sourced from PubChem (CID 19431895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).