2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol

C46H38N2O6P2 — CID 102195564

IUPAC2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
SMILESO=P1(CN(Cc2ccccc2O)c2ccc(N(Cc3ccccc3O)CP3(=O)Oc4ccccc4-c4ccccc43)cc2)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C46H38N2O6P2/c49-41-19-7-1-13-33(41)29-47(31-55(51)45-23-11-5-17-39(45)37-15-3-9-21-43(37)53-55)35-25-27-36(28-26-35)48(30-34-14-2-8-20-42(34)50)32-56(52)46-24-12-6-18-40(46)38-16-4-10-22-44(38)54-56/h1-28,49-50H,29-32H2
InChIKeyMVVBVKKBKHXPHJ-UHFFFAOYSA-N
MW776.77 g/mol
LogP10.35
Rot. Bonds10

About 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol

2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol (PubChem CID 102195564) has the molecular formula C46H38N2O6P2 and a molecular weight of 776.77 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
PubChem CID102195564
Molecular FormulaC46H38N2O6P2
Molecular Weight776.77 g/mol
Exact Mass776.22
IUPAC Name2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
SMILESO=P1(CN(Cc2ccccc2O)c2ccc(N(Cc3ccccc3O)CP3(=O)Oc4ccccc4-c4ccccc43)cc2)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C46H38N2O6P2/c49-41-19-7-1-13-33(41)29-47(31-55(51)45-23-11-5-17-39(45)37-15-3-9-21-43(37)53-55)35-25-27-36(28-26-35)48(30-34-14-2-8-20-42(34)50)32-56(52)46-24-12-6-18-40(46)38-16-4-10-22-44(38)54-56/h1-28,49-50H,29-32H2
InChIKeyMVVBVKKBKHXPHJ-UHFFFAOYSA-N
XLogP10.35
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.77
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[4-[4-[[2-(2,3-dihydroxypropoxy)phenyl]methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenoxy]propane-1,2-diol;bis(oxiran-2-ylmethanol);bis(yttrium)
CID 58479165
4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 126692418
CID 157451486
CID 157451486
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
6-prop-2-ynylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 174185485
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
CID 86312699
6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
CID 142563894
6-ethyl-2,4-dimethyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 59078187
2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
CID 102479800
6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58986432

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
The IUPAC name of 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol (CID 102195564) is 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol.
What is the SMILES notation for 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
The canonical SMILES for 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol is O=P1(CN(Cc2ccccc2O)c2ccc(N(Cc3ccccc3O)CP3(=O)Oc4ccccc4-c4ccccc43)cc2)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
The InChIKey is MVVBVKKBKHXPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O6P2/c49-41-19-7-1-13-33(41)29-47(31-55(51)45-23-11-5-17-39(45)37-15-3-9-21-43(37)53-55)35-25-27-36(28-26-35)48(30-34-14-2-8-20-42(34)50)32-56(52)46-24-12-6-18-40(46)38-16-4-10-22-44(38)54-56/h1-28,49-50H,29-32H2.
What are the key properties of 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol?
2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol has a molecular weight of 776.77 g/mol, XLogP of 10.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxyphenyl)methyl-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]-N-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol is sourced from PubChem (CID 102195564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).