phosphane;toluene;tris(4-methylphenyl) phosphate

C28H32O4P2 — CID 174780214

IUPACphosphane;toluene;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1ccccc1.P
InChIInChI=1S/C21H21O4P.C7H8.H3P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-7-5-3-2-4-6-7;/h4-15H,1-3H3;2-6H,1H3;1H3
InChIKeyXDTGJRSJKVVXHM-UHFFFAOYSA-N
MW494.51 g/mol
LogP8.31
Rot. Bonds6

About phosphane;toluene;tris(4-methylphenyl) phosphate

phosphane;toluene;tris(4-methylphenyl) phosphate (PubChem CID 174780214) has the molecular formula C28H32O4P2 and a molecular weight of 494.51 g/mol. Its IUPAC name is phosphane;toluene;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Namephosphane;toluene;tris(4-methylphenyl) phosphate
PubChem CID174780214
Molecular FormulaC28H32O4P2
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Namephosphane;toluene;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1ccccc1.P
InChIInChI=1S/C21H21O4P.C7H8.H3P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-7-5-3-2-4-6-7;/h4-15H,1-3H3;2-6H,1H3;1H3
InChIKeyXDTGJRSJKVVXHM-UHFFFAOYSA-N
XLogP8.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
anthracene-9,10-dione;tris(4-methylphenyl) phosphate
CID 175314566
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
CID 91534838
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
[4-(4-methylphenyl)phenyl] diphenyl phosphate;oxo(diphenoxy)phosphanium
CID 91420416
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332

Frequently Asked Questions

What is the IUPAC name of phosphane;toluene;tris(4-methylphenyl) phosphate?
The IUPAC name of phosphane;toluene;tris(4-methylphenyl) phosphate (CID 174780214) is phosphane;toluene;tris(4-methylphenyl) phosphate.
What is the SMILES notation for phosphane;toluene;tris(4-methylphenyl) phosphate?
The canonical SMILES for phosphane;toluene;tris(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1ccccc1.P.
What is the InChIKey of phosphane;toluene;tris(4-methylphenyl) phosphate?
The InChIKey is XDTGJRSJKVVXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.C7H8.H3P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-7-5-3-2-4-6-7;/h4-15H,1-3H3;2-6H,1H3;1H3.
What are the key properties of phosphane;toluene;tris(4-methylphenyl) phosphate?
phosphane;toluene;tris(4-methylphenyl) phosphate has a molecular weight of 494.51 g/mol, XLogP of 8.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphane;toluene;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174780214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).