tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate

C57H54O6 — CID 101061164

IUPACtris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
SMILESCCCCCCC#CC#Cc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)c2)cc1
InChIInChI=1S/C57H54O6/c1-4-7-10-13-16-19-22-25-28-46-31-37-52(38-32-46)61-55(58)49-43-50(56(59)62-53-39-33-47(34-40-53)29-26-23-20-17-14-11-8-5-2)45-51(44-49)57(60)63-54-41-35-48(36-42-54)30-27-24-21-18-15-12-9-6-3/h31-45H,4-18H2,1-3H3
InChIKeyIMNDENACWNNAMC-UHFFFAOYSA-N
MW835.05 g/mol
LogP12.32
Rot. Bonds18

About tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate

tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate (PubChem CID 101061164) has the molecular formula C57H54O6 and a molecular weight of 835.05 g/mol. Its IUPAC name is tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
PubChem CID101061164
Molecular FormulaC57H54O6
Molecular Weight835.05 g/mol
Exact Mass834.39
IUPAC Nametris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
SMILESCCCCCCC#CC#Cc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)c2)cc1
InChIInChI=1S/C57H54O6/c1-4-7-10-13-16-19-22-25-28-46-31-37-52(38-32-46)61-55(58)49-43-50(56(59)62-53-39-33-47(34-40-53)29-26-23-20-17-14-11-8-5-2)45-51(44-49)57(60)63-54-41-35-48(36-42-54)30-27-24-21-18-15-12-9-6-3/h31-45H,4-18H2,1-3H3
InChIKeyIMNDENACWNNAMC-UHFFFAOYSA-N
XLogP12.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
CID 102019415
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
4-hexadeca-1,3-diynylbenzoate
CID 102596617
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19940093
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate (CID 101061164) is tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate is CCCCCCC#CC#Cc1ccc(OC(=O)c2cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)c2)cc1.
What is the InChIKey of tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate?
The InChIKey is IMNDENACWNNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54O6/c1-4-7-10-13-16-19-22-25-28-46-31-37-52(38-32-46)61-55(58)49-43-50(56(59)62-53-39-33-47(34-40-53)29-26-23-20-17-14-11-8-5-2)45-51(44-49)57(60)63-54-41-35-48(36-42-54)30-27-24-21-18-15-12-9-6-3/h31-45H,4-18H2,1-3H3.
What are the key properties of tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate?
tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate has a molecular weight of 835.05 g/mol, XLogP of 12.32, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 101061164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).