5-iodo-1,2,3-tris(2-methylpropyl)benzene

C18H29I — CID 170062078

IUPAC5-iodo-1,2,3-tris(2-methylpropyl)benzene
SMILESCC(C)Cc1cc(I)cc(CC(C)C)c1CC(C)C
InChIInChI=1S/C18H29I/c1-12(2)7-15-10-17(19)11-16(8-13(3)4)18(15)9-14(5)6/h10-14H,7-9H2,1-6H3
InChIKeyIJHCOTLRZNWMJV-UHFFFAOYSA-N
MW372.33 g/mol
LogP5.89
Rot. Bonds6

About 5-iodo-1,2,3-tris(2-methylpropyl)benzene

5-iodo-1,2,3-tris(2-methylpropyl)benzene (PubChem CID 170062078) has the molecular formula C18H29I and a molecular weight of 372.33 g/mol. Its IUPAC name is 5-iodo-1,2,3-tris(2-methylpropyl)benzene.

Molecular Properties

Compound Name5-iodo-1,2,3-tris(2-methylpropyl)benzene
PubChem CID170062078
Molecular FormulaC18H29I
Molecular Weight372.33 g/mol
Exact Mass372.13
IUPAC Name5-iodo-1,2,3-tris(2-methylpropyl)benzene
SMILESCC(C)Cc1cc(I)cc(CC(C)C)c1CC(C)C
InChIInChI=1S/C18H29I/c1-12(2)7-15-10-17(19)11-16(8-13(3)4)18(15)9-14(5)6/h10-14H,7-9H2,1-6H3
InChIKeyIJHCOTLRZNWMJV-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,2,3-tris(2-methylpropyl)benzene?
The IUPAC name of 5-iodo-1,2,3-tris(2-methylpropyl)benzene (CID 170062078) is 5-iodo-1,2,3-tris(2-methylpropyl)benzene.
What is the SMILES notation for 5-iodo-1,2,3-tris(2-methylpropyl)benzene?
The canonical SMILES for 5-iodo-1,2,3-tris(2-methylpropyl)benzene is CC(C)Cc1cc(I)cc(CC(C)C)c1CC(C)C.
What is the InChIKey of 5-iodo-1,2,3-tris(2-methylpropyl)benzene?
The InChIKey is IJHCOTLRZNWMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29I/c1-12(2)7-15-10-17(19)11-16(8-13(3)4)18(15)9-14(5)6/h10-14H,7-9H2,1-6H3.
What are the key properties of 5-iodo-1,2,3-tris(2-methylpropyl)benzene?
5-iodo-1,2,3-tris(2-methylpropyl)benzene has a molecular weight of 372.33 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,2,3-tris(2-methylpropyl)benzene is sourced from PubChem (CID 170062078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).