anthracene-9,10-dione;tris(4-methylphenyl) phosphate

C35H29O6P — CID 175314566

IUPACanthracene-9,10-dione;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C21H21O4P.C14H8O2/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;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h4-15H,1-3H3;1-8H
InChIKeyCJRMFIUVFBDTEF-UHFFFAOYSA-N
MW576.59 g/mol
LogP8.72
Rot. Bonds6

About anthracene-9,10-dione;tris(4-methylphenyl) phosphate

anthracene-9,10-dione;tris(4-methylphenyl) phosphate (PubChem CID 175314566) has the molecular formula C35H29O6P and a molecular weight of 576.59 g/mol. Its IUPAC name is anthracene-9,10-dione;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Nameanthracene-9,10-dione;tris(4-methylphenyl) phosphate
PubChem CID175314566
Molecular FormulaC35H29O6P
Molecular Weight576.59 g/mol
Exact Mass576.17
IUPAC Nameanthracene-9,10-dione;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C21H21O4P.C14H8O2/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;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h4-15H,1-3H3;1-8H
InChIKeyCJRMFIUVFBDTEF-UHFFFAOYSA-N
XLogP8.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
CID 91534838
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
alumane;tris(4-methylphenyl) phosphate
CID 174515145
CID 67928069
CID 67928069
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;tris(4-methylphenyl) phosphate?
The IUPAC name of anthracene-9,10-dione;tris(4-methylphenyl) phosphate (CID 175314566) is anthracene-9,10-dione;tris(4-methylphenyl) phosphate.
What is the SMILES notation for anthracene-9,10-dione;tris(4-methylphenyl) phosphate?
The canonical SMILES for anthracene-9,10-dione;tris(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;tris(4-methylphenyl) phosphate?
The InChIKey is CJRMFIUVFBDTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.C14H8O2/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;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h4-15H,1-3H3;1-8H.
What are the key properties of anthracene-9,10-dione;tris(4-methylphenyl) phosphate?
anthracene-9,10-dione;tris(4-methylphenyl) phosphate has a molecular weight of 576.59 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 175314566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).