tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate

C56H90O8 — CID 139855018

IUPACtetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(-c2ccccc2)c(C(=O)OCCCCCCCCCC)c(C(=O)OCCCCCCCCCC)c1C(=O)OCCCCCCCCCC
InChIInChI=1S/C56H90O8/c1-5-9-13-17-21-25-29-36-42-61-53(57)49-46-48(47-40-34-33-35-41-47)50(54(58)62-43-37-30-26-22-18-14-10-6-2)52(56(60)64-45-39-32-28-24-20-16-12-8-4)51(49)55(59)63-44-38-31-27-23-19-15-11-7-3/h33-35,40-41,46H,5-32,36-39,42-45H2,1-4H3
InChIKeyUCNFSAVRANBKEV-UHFFFAOYSA-N
MW891.33 g/mol
LogP16.54
Rot. Bonds41

About tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate

tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate (PubChem CID 139855018) has the molecular formula C56H90O8 and a molecular weight of 891.33 g/mol. Its IUPAC name is tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
PubChem CID139855018
Molecular FormulaC56H90O8
Molecular Weight891.33 g/mol
Exact Mass890.66
IUPAC Nametetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(-c2ccccc2)c(C(=O)OCCCCCCCCCC)c(C(=O)OCCCCCCCCCC)c1C(=O)OCCCCCCCCCC
InChIInChI=1S/C56H90O8/c1-5-9-13-17-21-25-29-36-42-61-53(57)49-46-48(47-40-34-33-35-41-47)50(54(58)62-43-37-30-26-22-18-14-10-6-2)52(56(60)64-45-39-32-28-24-20-16-12-8-4)51(49)55(59)63-44-38-31-27-23-19-15-11-7-3/h33-35,40-41,46H,5-32,36-39,42-45H2,1-4H3
InChIKeyUCNFSAVRANBKEV-UHFFFAOYSA-N
XLogP16.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.33
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(14-methylpentadecyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139854982
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
tetrakis(2-ethylhexyl) 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855031
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 175159920
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate (CID 139855018) is tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate is CCCCCCCCCCOC(=O)c1cc(-c2ccccc2)c(C(=O)OCCCCCCCCCC)c(C(=O)OCCCCCCCCCC)c1C(=O)OCCCCCCCCCC.
What is the InChIKey of tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate?
The InChIKey is UCNFSAVRANBKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90O8/c1-5-9-13-17-21-25-29-36-42-61-53(57)49-46-48(47-40-34-33-35-41-47)50(54(58)62-43-37-30-26-22-18-14-10-6-2)52(56(60)64-45-39-32-28-24-20-16-12-8-4)51(49)55(59)63-44-38-31-27-23-19-15-11-7-3/h33-35,40-41,46H,5-32,36-39,42-45H2,1-4H3.
What are the key properties of tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate?
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate has a molecular weight of 891.33 g/mol, XLogP of 16.54, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 139855018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).