[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate

C54H42O4 — CID 15324880

IUPAC[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(C#Cc2ccccc2)cc(C#Cc2ccccc2)cc1-c1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1OC(=O)C(C)(C)C
InChIInChI=1S/C54H42O4/c1-53(2,3)51(55)57-49-45(33-31-41-23-15-9-16-24-41)35-43(29-27-39-19-11-7-12-20-39)37-47(49)48-38-44(30-28-40-21-13-8-14-22-40)36-46(34-32-42-25-17-10-18-26-42)50(48)58-52(56)54(4,5)6/h7-26,35-38H,1-6H3
InChIKeyPTTALUJQIZSBHB-UHFFFAOYSA-N
MW754.93 g/mol
LogP10.86
Rot. Bonds3

About [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate

[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 15324880) has the molecular formula C54H42O4 and a molecular weight of 754.93 g/mol. Its IUPAC name is [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate
PubChem CID15324880
Molecular FormulaC54H42O4
Molecular Weight754.93 g/mol
Exact Mass754.31
IUPAC Name[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(C#Cc2ccccc2)cc(C#Cc2ccccc2)cc1-c1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1OC(=O)C(C)(C)C
InChIInChI=1S/C54H42O4/c1-53(2,3)51(55)57-49-45(33-31-41-23-15-9-16-24-41)35-43(29-27-39-19-11-7-12-20-39)37-47(49)48-38-44(30-28-40-21-13-8-14-22-40)36-46(34-32-42-25-17-10-18-26-42)50(48)58-52(56)54(4,5)6/h7-26,35-38H,1-6H3
InChIKeyPTTALUJQIZSBHB-UHFFFAOYSA-N
XLogP10.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
CID 102467528
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
(2,4-dichloronaphthalen-1-yl) 2,2-dimethylpropanoate
CID 91734569
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
[4-cyano-2-(2-phenylethynyl)phenyl] acetate
CID 68680936
2-methoxyethyl 3,5-bis[2-[3-(2,2-dimethylpropanoyloxy)phenyl]ethynyl]benzoate
CID 158535628
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
6-methyl-1,3-bis(2-phenylethynyl)naphthalene
CID 59335506

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate (CID 15324880) is [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1c(C#Cc2ccccc2)cc(C#Cc2ccccc2)cc1-c1cc(C#Cc2ccccc2)cc(C#Cc2ccccc2)c1OC(=O)C(C)(C)C.
What is the InChIKey of [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is PTTALUJQIZSBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42O4/c1-53(2,3)51(55)57-49-45(33-31-41-23-15-9-16-24-41)35-43(29-27-39-19-11-7-12-20-39)37-47(49)48-38-44(30-28-40-21-13-8-14-22-40)36-46(34-32-42-25-17-10-18-26-42)50(48)58-52(56)54(4,5)6/h7-26,35-38H,1-6H3.
What are the key properties of [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate?
[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 754.93 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15324880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).