tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate

C48H45O10P — CID 172553590

IUPACtris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate
SMILESCc1cc(C)c(C(=O)c2ccc(OOP(=O)(OOc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)OOc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C48H45O10P/c1-28-22-31(4)43(32(5)23-28)46(49)37-10-16-40(17-11-37)53-56-59(52,57-54-41-18-12-38(13-19-41)47(50)44-33(6)24-29(2)25-34(44)7)58-55-42-20-14-39(15-21-42)48(51)45-35(8)26-30(3)27-36(45)9/h10-27H,1-9H3
InChIKeyBSOJXMHOSMQVLP-UHFFFAOYSA-N
MW812.85 g/mol
LogP11.60
Rot. Bonds15

About tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate

tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate (PubChem CID 172553590) has the molecular formula C48H45O10P and a molecular weight of 812.85 g/mol. Its IUPAC name is tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate.

Molecular Properties

Compound Nametris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate
PubChem CID172553590
Molecular FormulaC48H45O10P
Molecular Weight812.85 g/mol
Exact Mass812.28
IUPAC Nametris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate
SMILESCc1cc(C)c(C(=O)c2ccc(OOP(=O)(OOc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)OOc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C48H45O10P/c1-28-22-31(4)43(32(5)23-28)46(49)37-10-16-40(17-11-37)53-56-59(52,57-54-41-18-12-38(13-19-41)47(50)44-33(6)24-29(2)25-34(44)7)58-55-42-20-14-39(15-21-42)48(51)45-35(8)26-30(3)27-36(45)9/h10-27H,1-9H3
InChIKeyBSOJXMHOSMQVLP-UHFFFAOYSA-N
XLogP11.60
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.85
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43161494
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(2,4,6-trimethylphenyl)methanone
CID 141016400
N-(4-methoxyphenyl)-4-(2,4,6-trimethylbenzoyl)benzamide
CID 1068398
N-cyclohexyl-4-(2,4,6-trimethylbenzoyl)benzamide
CID 793898
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
N,N-diethyl-4-(2,4,6-trimethylbenzoyl)benzamide
CID 869554
sodium (4-carbamoylphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
CID 23708480
(3-fluoro-4-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337574
bis[4-[4-(3,5-dimethylphenoxy)phenoxy]phenyl]methanone
CID 118474101
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
sodium (4-methoxyphenyl) [3-(2,4,6-trimethylbenzoyl)phenyl] phosphate
CID 23708345
(3-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 63492313

Frequently Asked Questions

What is the IUPAC name of tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate?
The IUPAC name of tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate (CID 172553590) is tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate.
What is the SMILES notation for tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate?
The canonical SMILES for tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate is Cc1cc(C)c(C(=O)c2ccc(OOP(=O)(OOc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)OOc3ccc(C(=O)c4c(C)cc(C)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate?
The InChIKey is BSOJXMHOSMQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45O10P/c1-28-22-31(4)43(32(5)23-28)46(49)37-10-16-40(17-11-37)53-56-59(52,57-54-41-18-12-38(13-19-41)47(50)44-33(6)24-29(2)25-34(44)7)58-55-42-20-14-39(15-21-42)48(51)45-35(8)26-30(3)27-36(45)9/h10-27H,1-9H3.
What are the key properties of tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate?
tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate has a molecular weight of 812.85 g/mol, XLogP of 11.60, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(2,4,6-trimethylbenzoyl)phenoxy] phosphate is sourced from PubChem (CID 172553590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).