tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate

C81H69O15P3 — CID 140903590

IUPACtris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1C(=O)COC(=O)c1cc(C(=O)OCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)cc(C(=O)OCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c1
InChIInChI=1S/C81H69O15P3/c1-49-40-52(4)73(79(88)97(91,61-28-16-10-17-29-61)62-30-18-11-19-31-62)55(7)70(49)67(82)46-94-76(85)58-43-59(77(86)95-47-68(83)71-50(2)41-53(5)74(56(71)8)80(89)98(92,63-32-20-12-21-33-63)64-34-22-13-23-35-64)45-60(44-58)78(87)96-48-69(84)72-51(3)42-54(6)75(57(72)9)81(90)99(93,65-36-24-14-25-37-65)66-38-26-15-27-39-66/h10-45H,46-48H2,1-9H3
InChIKeyRQBZZKJKWKGMAE-UHFFFAOYSA-N
MW1375.35 g/mol
LogP14.04
Rot. Bonds24

About tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate

tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate (PubChem CID 140903590) has the molecular formula C81H69O15P3 and a molecular weight of 1375.35 g/mol. Its IUPAC name is tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate
PubChem CID140903590
Molecular FormulaC81H69O15P3
Molecular Weight1375.35 g/mol
Exact Mass1374.38
IUPAC Nametris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1C(=O)COC(=O)c1cc(C(=O)OCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)cc(C(=O)OCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c1
InChIInChI=1S/C81H69O15P3/c1-49-40-52(4)73(79(88)97(91,61-28-16-10-17-29-61)62-30-18-11-19-31-62)55(7)70(49)67(82)46-94-76(85)58-43-59(77(86)95-47-68(83)71-50(2)41-53(5)74(56(71)8)80(89)98(92,63-32-20-12-21-33-63)64-34-22-13-23-35-64)45-60(44-58)78(87)96-48-69(84)72-51(3)42-54(6)75(57(72)9)81(90)99(93,65-36-24-14-25-37-65)66-38-26-15-27-39-66/h10-45H,46-48H2,1-9H3
InChIKeyRQBZZKJKWKGMAE-UHFFFAOYSA-N
XLogP14.04
TPSA232.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.35
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
CID 140903511
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
8-O-[3-[3-(2-diphenylphosphanyl-2-oxoacetyl)-2,4,6-trimethylphenyl]-3-oxopropyl] 1-O,4-O,5-O-tris[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
CID 156685261
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
N-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-ethoxyacetamide
CID 177063113
1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 155602654
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid
CID 155081855
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]-phenylmethanone
CID 118237088
2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
CID 140903554

Frequently Asked Questions

What is the IUPAC name of tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate (CID 140903590) is tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate is Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1C(=O)COC(=O)c1cc(C(=O)OCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)cc(C(=O)OCC(=O)c2c(C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c1.
What is the InChIKey of tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate?
The InChIKey is RQBZZKJKWKGMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H69O15P3/c1-49-40-52(4)73(79(88)97(91,61-28-16-10-17-29-61)62-30-18-11-19-31-62)55(7)70(49)67(82)46-94-76(85)58-43-59(77(86)95-47-68(83)71-50(2)41-53(5)74(56(71)8)80(89)98(92,63-32-20-12-21-33-63)64-34-22-13-23-35-64)45-60(44-58)78(87)96-48-69(84)72-51(3)42-54(6)75(57(72)9)81(90)99(93,65-36-24-14-25-37-65)66-38-26-15-27-39-66/h10-45H,46-48H2,1-9H3.
What are the key properties of tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate?
tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate has a molecular weight of 1375.35 g/mol, XLogP of 14.04, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 140903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).