3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one

C48H34N2O6P2 — CID 20609436

IUPAC3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3OP2Oc2ccc3ccccc3c2-c2c(OP3Oc4ccccc4C(=O)N3c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C48H34N2O6P2/c1-31-19-25-35(26-20-31)49-47(51)39-15-7-9-17-41(39)53-57(49)55-43-29-23-33-11-3-5-13-37(33)45(43)46-38-14-6-4-12-34(38)24-30-44(46)56-58-50(36-27-21-32(2)22-28-36)48(52)40-16-8-10-18-42(40)54-58/h3-30H,1-2H3
InChIKeySFYALVYFNBNCEZ-UHFFFAOYSA-N
MW796.76 g/mol
LogP12.97
Rot. Bonds7

About 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one

3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one (PubChem CID 20609436) has the molecular formula C48H34N2O6P2 and a molecular weight of 796.76 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one
PubChem CID20609436
Molecular FormulaC48H34N2O6P2
Molecular Weight796.76 g/mol
Exact Mass796.19
IUPAC Name3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3OP2Oc2ccc3ccccc3c2-c2c(OP3Oc4ccccc4C(=O)N3c3ccc(C)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C48H34N2O6P2/c1-31-19-25-35(26-20-31)49-47(51)39-15-7-9-17-41(39)53-57(49)55-43-29-23-33-11-3-5-13-37(33)45(43)46-38-14-6-4-12-34(38)24-30-44(46)56-58-50(36-27-21-32(2)22-28-36)48(52)40-16-8-10-18-42(40)54-58/h3-30H,1-2H3
InChIKeySFYALVYFNBNCEZ-UHFFFAOYSA-N
XLogP12.97
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.76
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-2-[1-[2-[[3-(4-methoxyphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one
CID 20609444
2-[1-[2-(4-oxobenzo[g][1,3,2]benzodioxaphosphinin-2-yl)oxynaphthalen-1-yl]naphthalen-2-yl]oxybenzo[g][1,3,2]benzodioxaphosphinin-4-one
CID 142213193
3-(1,3,2-benzodioxaphosphol-2-yloxy)-4-[2-(1,3,2-benzodioxaphosphol-2-yloxy)naphthalen-1-yl]-N-(4-methylphenyl)naphthalene-2-carboxamide
CID 18720378
[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-(4-methylphenyl)phosphane
CID 58854971
trimethyl-[1-(2-trimethylsilyloxynaphthalen-1-yl)naphthalen-2-yl]oxysilane
CID 53486788
[1-[2-(dimethylcarbamothioyloxy)naphthalen-1-yl]naphthalen-2-yl] N,N-dimethylcarbamate
CID 15321081
[1-(2-dimethylphosphanyloxynaphthalen-1-yl)naphthalen-2-yl]oxy-dimethylphosphane
CID 20820418
4,4,5,5-tetraphenyl-2-[1-[2-[(4,4,5,5-tetraphenyl-1,3,2-dioxaphospholan-2-yl)oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-dioxaphospholane
CID 58202650
ethane;2-(4-methylphenyl)isoquinolin-1-one
CID 91168676
(4-methylphenyl)-[1-[2-(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]phosphane;ruthenium;dihydrochloride
CID 173284101
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one (CID 20609436) is 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one is Cc1ccc(N2C(=O)c3ccccc3OP2Oc2ccc3ccccc3c2-c2c(OP3Oc4ccccc4C(=O)N3c3ccc(C)cc3)ccc3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one?
The InChIKey is SFYALVYFNBNCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O6P2/c1-31-19-25-35(26-20-31)49-47(51)39-15-7-9-17-41(39)53-57(49)55-43-29-23-33-11-3-5-13-37(33)45(43)46-38-14-6-4-12-34(38)24-30-44(46)56-58-50(36-27-21-32(2)22-28-36)48(52)40-16-8-10-18-42(40)54-58/h3-30H,1-2H3.
What are the key properties of 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one?
3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one has a molecular weight of 796.76 g/mol, XLogP of 12.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[1-[2-[[3-(4-methylphenyl)-4-oxo-1,3,2-benzoxazaphosphinin-2-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1,3,2-benzoxazaphosphinin-4-one is sourced from PubChem (CID 20609436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).