1,2,3-tri(icosyl)benzene

C66H126 — CID 90987509

IUPAC1,2,3-tri(icosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H126/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-64-61-58-62-65(60-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(64)63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58,61-62H,4-57,59-60,63H2,1-3H3
InChIKeyHRUXQGBWGHQEIQ-UHFFFAOYSA-N
MW919.73 g/mol
LogP24.44
Rot. Bonds57

About 1,2,3-tri(icosyl)benzene

1,2,3-tri(icosyl)benzene (PubChem CID 90987509) has the molecular formula C66H126 and a molecular weight of 919.73 g/mol. Its IUPAC name is 1,2,3-tri(icosyl)benzene.

Molecular Properties

Compound Name1,2,3-tri(icosyl)benzene
PubChem CID90987509
Molecular FormulaC66H126
Molecular Weight919.73 g/mol
Exact Mass918.99
IUPAC Name1,2,3-tri(icosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H126/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-64-61-58-62-65(60-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(64)63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58,61-62H,4-57,59-60,63H2,1-3H3
InChIKeyHRUXQGBWGHQEIQ-UHFFFAOYSA-N
XLogP24.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds57
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.73
LogP ≤ 524.44
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

1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,2-dihexyl-3-methylbenzene
CID 15920121
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tri(icosyl)benzene?
The IUPAC name of 1,2,3-tri(icosyl)benzene (CID 90987509) is 1,2,3-tri(icosyl)benzene.
What is the SMILES notation for 1,2,3-tri(icosyl)benzene?
The canonical SMILES for 1,2,3-tri(icosyl)benzene is CCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-tri(icosyl)benzene?
The InChIKey is HRUXQGBWGHQEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H126/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-59-64-61-58-62-65(60-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(64)63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h58,61-62H,4-57,59-60,63H2,1-3H3.
What are the key properties of 1,2,3-tri(icosyl)benzene?
1,2,3-tri(icosyl)benzene has a molecular weight of 919.73 g/mol, XLogP of 24.44, 57 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tri(icosyl)benzene is sourced from PubChem (CID 90987509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).