1-iodyl-2,4,5-trioctadecylbenzene

C60H113IO2 — CID 23357315

IUPAC1-iodyl-2,4,5-trioctadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H113IO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-57-55-59(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(61(62)63)56-58(57)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56H,4-54H2,1-3H3
InChIKeyAMRIGSZMJWXXKI-UHFFFAOYSA-N
MW993.47 g/mol
LogP22.47
Rot. Bonds52

About 1-iodyl-2,4,5-trioctadecylbenzene

1-iodyl-2,4,5-trioctadecylbenzene (PubChem CID 23357315) has the molecular formula C60H113IO2 and a molecular weight of 993.47 g/mol. Its IUPAC name is 1-iodyl-2,4,5-trioctadecylbenzene.

Molecular Properties

Compound Name1-iodyl-2,4,5-trioctadecylbenzene
PubChem CID23357315
Molecular FormulaC60H113IO2
Molecular Weight993.47 g/mol
Exact Mass992.78
IUPAC Name1-iodyl-2,4,5-trioctadecylbenzene
SMILESCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H113IO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-57-55-59(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(61(62)63)56-58(57)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56H,4-54H2,1-3H3
InChIKeyAMRIGSZMJWXXKI-UHFFFAOYSA-N
XLogP22.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.47
LogP ≤ 522.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-iodyl-2,4,5-trioctadecylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-iodyl-2,3,4,5-tetraoctylbenzene
CID 23357657
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 46220875
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2,3,8,9-tetrabutyltetracene
CID 102053257
4,5-didecylbenzene-1,2-diol
CID 15667809
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
1,2-diethynyl-4,5-dihexylbenzene
CID 10469738

Frequently Asked Questions

What is the IUPAC name of 1-iodyl-2,4,5-trioctadecylbenzene?
The IUPAC name of 1-iodyl-2,4,5-trioctadecylbenzene (CID 23357315) is 1-iodyl-2,4,5-trioctadecylbenzene.
What is the SMILES notation for 1-iodyl-2,4,5-trioctadecylbenzene?
The canonical SMILES for 1-iodyl-2,4,5-trioctadecylbenzene is CCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCC)c(I(=O)=O)cc1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-iodyl-2,4,5-trioctadecylbenzene?
The InChIKey is AMRIGSZMJWXXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H113IO2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-57-55-59(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)60(61(62)63)56-58(57)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56H,4-54H2,1-3H3.
What are the key properties of 1-iodyl-2,4,5-trioctadecylbenzene?
1-iodyl-2,4,5-trioctadecylbenzene has a molecular weight of 993.47 g/mol, XLogP of 22.47, 52 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodyl-2,4,5-trioctadecylbenzene is sourced from PubChem (CID 23357315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).