[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium

C37H31O7P2+ — CID 91420416

IUPAC[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium
SMILESCc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1.O=[P+](Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H21O4P.C12H10O3P/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)29-30(26,27-23-8-4-2-5-9-23)28-24-10-6-3-7-11-24;13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2-19H,1H3;1-10H/q;+1
InChIKeyROQHIZVDFSCAMU-UHFFFAOYSA-N
MW649.60 g/mol
LogP11.11
Rot. Bonds11

About [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium

[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium (PubChem CID 91420416) has the molecular formula C37H31O7P2+ and a molecular weight of 649.60 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium
PubChem CID91420416
Molecular FormulaC37H31O7P2+
Molecular Weight649.60 g/mol
Exact Mass649.15
IUPAC Name[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium
SMILESCc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1.O=[P+](Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H21O4P.C12H10O3P/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)29-30(26,27-23-8-4-2-5-9-23)28-24-10-6-3-7-11-24;13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2-19H,1H3;1-10H/q;+1
InChIKeyROQHIZVDFSCAMU-UHFFFAOYSA-N
XLogP11.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxo-phenoxyphosphanium
CID 59104469
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
oxo-[3-[[3-[oxo(phenoxy)phosphaniumyl]oxyphenoxy]-phenoxyphosphoryl]oxyphenoxy]-phenoxyphosphanium
CID 20712633
cyclohexa-1,3-dien-1-yloxy-[4-(4-diphenoxyphosphoryloxyphenyl)phenoxy]-oxophosphanium
CID 71142150
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
copper;oxo(diphenoxy)phosphanium
CID 158842365
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
[3-[(3-hydroxyphenoxy)-phenoxyphosphoryl]oxyphenoxy]-oxo-phenoxyphosphanium
CID 59089948
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium?
The IUPAC name of [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium (CID 91420416) is [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium?
The canonical SMILES for [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium is Cc1ccc(-c2ccc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2)cc1.O=[P+](Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium?
The InChIKey is ROQHIZVDFSCAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21O4P.C12H10O3P/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)29-30(26,27-23-8-4-2-5-9-23)28-24-10-6-3-7-11-24;13-16(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2-19H,1H3;1-10H/q;+1.
What are the key properties of [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium?
[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium has a molecular weight of 649.60 g/mol, XLogP of 11.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium is sourced from PubChem (CID 91420416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).