2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol

C52H44N3O5P — CID 102479800

IUPAC2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
SMILESO=P1(C(c2ccc(NCc3ccccc3O)cc2)(c2ccc(NCc3ccccc3O)cc2)c2ccc(NCc3ccccc3O)cc2)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C52H44N3O5P/c56-47-16-6-1-11-36(47)33-53-42-27-21-39(22-28-42)52(40-23-29-43(30-24-40)54-34-37-12-2-7-17-48(37)57,41-25-31-44(32-26-41)55-35-38-13-3-8-18-49(38)58)61(59)51-20-10-5-15-46(51)45-14-4-9-19-50(45)60-61/h1-32,53-58H,33-35H2
InChIKeyCFPRUWCJSZHXEM-UHFFFAOYSA-N
MW821.91 g/mol
LogP11.59
Rot. Bonds13

About 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol

2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol (PubChem CID 102479800) has the molecular formula C52H44N3O5P and a molecular weight of 821.91 g/mol. Its IUPAC name is 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
PubChem CID102479800
Molecular FormulaC52H44N3O5P
Molecular Weight821.91 g/mol
Exact Mass821.30
IUPAC Name2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
SMILESO=P1(C(c2ccc(NCc3ccccc3O)cc2)(c2ccc(NCc3ccccc3O)cc2)c2ccc(NCc3ccccc3O)cc2)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C52H44N3O5P/c56-47-16-6-1-11-36(47)33-53-42-27-21-39(22-28-42)52(40-23-29-43(30-24-40)54-34-37-12-2-7-17-48(37)57,41-25-31-44(32-26-41)55-35-38-13-3-8-18-49(38)58)61(59)51-20-10-5-15-46(51)45-14-4-9-19-50(45)60-61/h1-32,53-58H,33-35H2
InChIKeyCFPRUWCJSZHXEM-UHFFFAOYSA-N
XLogP11.59
TPSA123.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.91
LogP ≤ 511.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
The IUPAC name of 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol (CID 102479800) is 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
The canonical SMILES for 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol is O=P1(C(c2ccc(NCc3ccccc3O)cc2)(c2ccc(NCc3ccccc3O)cc2)c2ccc(NCc3ccccc3O)cc2)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
The InChIKey is CFPRUWCJSZHXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N3O5P/c56-47-16-6-1-11-36(47)33-53-42-27-21-39(22-28-42)52(40-23-29-43(30-24-40)54-34-37-12-2-7-17-48(37)57,41-25-31-44(32-26-41)55-35-38-13-3-8-18-49(38)58)61(59)51-20-10-5-15-46(51)45-14-4-9-19-50(45)60-61/h1-32,53-58H,33-35H2.
What are the key properties of 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol has a molecular weight of 821.91 g/mol, XLogP of 11.59, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol is sourced from PubChem (CID 102479800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).