5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene

C18H21I — CID 70994227

IUPAC5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene
SMILESIC1=CC(C2C=CCCC2)=CC(C2=CC=CCC2)C1
InChIInChI=1S/C18H21I/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1,3,5,7,9,11,13,15-16H,2,4,6,8,10,12H2
InChIKeyWUGOGJRCOVUISZ-UHFFFAOYSA-N
MW364.27 g/mol
LogP5.88
Rot. Bonds2

About 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene

5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene (PubChem CID 70994227) has the molecular formula C18H21I and a molecular weight of 364.27 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene
PubChem CID70994227
Molecular FormulaC18H21I
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene
SMILESIC1=CC(C2C=CCCC2)=CC(C2=CC=CCC2)C1
InChIInChI=1S/C18H21I/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1,3,5,7,9,11,13,15-16H,2,4,6,8,10,12H2
InChIKeyWUGOGJRCOVUISZ-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.27
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene (CID 70994227) is 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene is IC1=CC(C2C=CCCC2)=CC(C2=CC=CCC2)C1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene?
The InChIKey is WUGOGJRCOVUISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21I/c19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1,3,5,7,9,11,13,15-16H,2,4,6,8,10,12H2.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene?
5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene has a molecular weight of 364.27 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-3-cyclohex-2-en-1-yl-1-iodocyclohexa-1,3-diene is sourced from PubChem (CID 70994227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).