triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate

C60H57O12P3 — CID 174811049

IUPACtriphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/2C21H21O4P.C18H15O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h2*4-15H,1-3H3;1-15H
InChIKeyAANYMGNDUGQWAE-UHFFFAOYSA-N
MW1063.03 g/mol
LogP17.85
Rot. Bonds18

About triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate

triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate (PubChem CID 174811049) has the molecular formula C60H57O12P3 and a molecular weight of 1063.03 g/mol. Its IUPAC name is triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate.

Molecular Properties

Compound Nametriphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
PubChem CID174811049
Molecular FormulaC60H57O12P3
Molecular Weight1063.03 g/mol
Exact Mass1062.31
IUPAC Nametriphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/2C21H21O4P.C18H15O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h2*4-15H,1-3H3;1-15H
InChIKeyAANYMGNDUGQWAE-UHFFFAOYSA-N
XLogP17.85
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.03
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
bis(2-methylphenyl) phenyl phosphate
CID 14618640
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
(3-methylphenyl) (4-methylphenyl) naphthalen-1-yl phosphate
CID 139980288
CID 174515144
CID 174515144
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
strontium;hydride;tris(2-methylphenyl) phosphate
CID 174594378
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
CID 174892431
(2-hydroxy-5-methylphenyl) diphenyl phosphate
CID 13272252

Frequently Asked Questions

What is the IUPAC name of triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate?
The IUPAC name of triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate (CID 174811049) is triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate.
What is the SMILES notation for triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate?
The canonical SMILES for triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate is Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate?
The InChIKey is AANYMGNDUGQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21O4P.C18H15O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h2*4-15H,1-3H3;1-15H.
What are the key properties of triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate?
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate has a molecular weight of 1063.03 g/mol, XLogP of 17.85, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate is sourced from PubChem (CID 174811049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).