5-ethyl-1,2,3-tri(tetracosyl)benzene

C80H154 — CID 90881176

IUPAC5-ethyl-1,2,3-tri(tetracosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CC)cc(CCCCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H154/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-66-69-72-78-75-77(8-4)76-79(73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)80(78)74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h75-76H,5-74H2,1-4H3
InChIKeyYDOFYWLPLVMICN-UHFFFAOYSA-N
MW1116.11 g/mol
LogP29.68
Rot. Bonds70

About 5-ethyl-1,2,3-tri(tetracosyl)benzene

5-ethyl-1,2,3-tri(tetracosyl)benzene (PubChem CID 90881176) has the molecular formula C80H154 and a molecular weight of 1116.11 g/mol. Its IUPAC name is 5-ethyl-1,2,3-tri(tetracosyl)benzene.

Molecular Properties

Compound Name5-ethyl-1,2,3-tri(tetracosyl)benzene
PubChem CID90881176
Molecular FormulaC80H154
Molecular Weight1116.11 g/mol
Exact Mass1115.21
IUPAC Name5-ethyl-1,2,3-tri(tetracosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1cc(CC)cc(CCCCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H154/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-66-69-72-78-75-77(8-4)76-79(73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)80(78)74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h75-76H,5-74H2,1-4H3
InChIKeyYDOFYWLPLVMICN-UHFFFAOYSA-N
XLogP29.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds70
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.11
LogP ≤ 529.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 91450595
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CID 54443410
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CID 101311557
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2,3-tri(tetracosyl)benzene?
The IUPAC name of 5-ethyl-1,2,3-tri(tetracosyl)benzene (CID 90881176) is 5-ethyl-1,2,3-tri(tetracosyl)benzene.
What is the SMILES notation for 5-ethyl-1,2,3-tri(tetracosyl)benzene?
The canonical SMILES for 5-ethyl-1,2,3-tri(tetracosyl)benzene is CCCCCCCCCCCCCCCCCCCCCCCCc1cc(CC)cc(CCCCCCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-ethyl-1,2,3-tri(tetracosyl)benzene?
The InChIKey is YDOFYWLPLVMICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H154/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-66-69-72-78-75-77(8-4)76-79(73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)80(78)74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h75-76H,5-74H2,1-4H3.
What are the key properties of 5-ethyl-1,2,3-tri(tetracosyl)benzene?
5-ethyl-1,2,3-tri(tetracosyl)benzene has a molecular weight of 1116.11 g/mol, XLogP of 29.68, 70 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2,3-tri(tetracosyl)benzene is sourced from PubChem (CID 90881176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).